Mycophenolic acid

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Names

[ Name ]:
Mycophenolic acid

[Synonym ]:
Mycophenolic acid
melbex
6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
EINECS 246-119-3
micofenolicoacido
4-Hexenoic acid, 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-
6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-4-hexenoic acid
Micophenolic acid
Mycophenolinsure
Mycophenolic
mycophenolate
MFCD00036814
6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid
Mycophenolate Mofetil Impurity 6

Chemical & Physical Properties

[ Density]:
1.3±0.1 g/cm3

[ Boiling Point ]:
611.6±55.0 °C at 760 mmHg

[ Melting Point ]:
141°C

[ Molecular Formula ]:
C₁₇H₂₀O₆

[ Molecular Weight ]:
320.337

[ Flash Point ]:
225.8±25.0 °C

[ Exact Mass ]:
320.125977

[ PSA ]:
93.06000

[ LogP ]:
2.92

[ Vapour Pressure ]:
0.0±1.8 mmHg at 25°C

[ Index of Refraction ]:
1.585

[ Storage condition ]:
2-8°C

[ Water Solubility ]:
methanol: 50 mg/mL, clear, colorless to faintly yellow

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: MP8050000

CHEMICAL NAME :: 4-Hexenoic acid, 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4 -methyl-, (E)-

CAS REGISTRY NUMBER :: 24280-93-1

LAST UPDATED :: 199409

DATA ITEMS CITED :: 24

MOLECULAR FORMULA :: C17-H20-O6

MOLECULAR WEIGHT :: 320.37

WISWESSER LINE NOTATION :: T56 BVO DHJ F1 GO1 H2UY1&2VQ IQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 352 mg/kg

TOXIC EFFECTS :: Behavioral - muscle weakness Behavioral - ataxia Gastrointestinal - hypermotility, diarrhea

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 220 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 230 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 450 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Blood - normocytic anemia Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 505 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1175 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: >6 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Mammal - species unspecified

DOSE/DURATION :: 1 gm/kg

TOXIC EFFECTS :: Tumorigenic - active as anti-cancer agent

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

DOSE :: 900 mg/kg

SEX/DURATION :: male 30 day(s) pre-mating

TOXIC EFFECTS :: Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands

MUTATION DATA

TYPE OF TEST :: Mutation test systems - not otherwise specified

TEST SYSTEM :: Rodent - hamster Ovary

DOSE/DURATION :: 2 umol/L

REFERENCE :: BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 31,1109,1982 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - A1173 No. of Facilities: 33 (estimated) No. of Industries: 1 No. of Occupations: 4 No. of Employees: 2409 (estimated)

Safety Information

[ Symbol ]:

GHS07, GHS08, GHS09

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H302-H341-H360D-H372-H410

[ Precautionary Statements ]:
P201-P273-P281-P308 + P313-P501

[ Target Organs ]:
Immune system

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges

[ Hazard Codes ]:
Xn:Harmful

[ Risk Phrases ]:
R22

[ Safety Phrases ]:
S53-S45

[ RIDADR ]:
2811

[ WGK Germany ]:
3

[ RTECS ]:
MP8050000

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1(b)

[ HS Code ]:
2932209090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

Mycophenolic Acid Methyl Ester
(E)-6-acetoxy-4-methyl-4-hexenal
(E)-acetic acid 6-hydroxy-3-methylhex-2-enyl ester
(E)-1-acetoxy-6-(tert-butyldimethylsiloxy)-3-methyl-2-hexene
(E)-3-methyl-6-[(tert-butyldimethylsilyl)oxy]-2-hexen-1-ol
(E)-8-(tert-butyldimethylsiloxy)-1-methoxy-5-methyl-4-octen-1-yne
(E)-2-(6-(tert-butyldimethylsiloxy)-3-methyl-2-hexenyl)-3-methoxy-5-(methoxymethoxymethyl)-4-methylphenol
(E)-2-bromo-6-(6-(tert-butyldimethylsiloxy)-3-methyl-2-hexenyl)-5-methoxy-3-(methoxymethoxymethyl)-4-methylphenol

DownStream

6-O-Methyl Mycophenolic Acid Methyl Ester
Mycophenolic Acid Methyl Ester
(E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
4,5-Dimethylresorcinol
7-hydroxy-5-methoxy-4-methyl-6-[2-(2-methyl-5-oxooxolan-2-yl)ethyl]-3H-2-benzofuran-1-one
3-(5-methoxy-2,6-dimethyl-9-oxo-4,7-dihydro-3H-furo[3,4-h]chromen-2-yl)propanoic acid
mycophenolate n-butyl ester
Mycophenolate Mofetil
METHYL 6'-DESMETHYL-4'-TOSYLMYCOPHENOLATE
4'-DESMETHYL-6'-TOSYLMYCOPHENOLIC ACID

Customs

[ HS Code ]: 2932209090

[ Summary ]:
2932209090. other lactones. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Articles

A nicotinic receptor-mediated anti-inflammatory effect of the flavonoid rhamnetin in BV2 microglia.

Fitoterapia 98 , 11-21, (2014)

The alpha7 nicotinic acetylcholine receptor (nAChR) is a potential target in neuroinflammation. Screening a plant extract library identified Solidago nemoralis as containing methyl-quercetin derivativ...

Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.

Chem. Res. Toxicol. 23 , 171-83, (2010)

Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug candidates from their chemical structures is critical to help guide experimental...

Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).

J. Sci. Ind. Res. 65(10) , 808, (2006)

Drug-induced liver injury (DILI) is a significant concern in drug development due to the poor concordance between preclinical and clinical findings of liver toxicity. We hypothesized that the DILI typ...

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Methyl 2-amino-5-(trifluoromethyl)benzoate hydrochloride
N-[4-(acetylamino)phenyl]-2-(2-oxo-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-3-yl)acetamide
2-(2-oxo-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]acetamide
2-Amino-2-[3-(2-phenylethyl)-1-bicyclo[1.1.1]pentanyl]acetic acid
N-(2-methoxyphenyl)-2-(2-oxo-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-3-yl)acetamide
2-(2-oxo-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
2-(Methylthio)-4-[2-(2-propen-1-yl)hydrazinyl]-5-pyrimidinecarboxylic acid ethyl ester
N-(2,5-dimethoxyphenyl)-2-(2-oxo-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-3-yl)acetamide
5-Amino-2-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenol
(2-Methyl-1,1-dioxothian-4-yl)methanamine;hydrochloride

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