1H-Purine-8-butanoicacid, 2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-

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Names

[ Name ]:
1H-Purine-8-butanoicacid, 2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-

[Synonym ]:
4-(1,3-dimethylxanth-8-yl)butyric acid
8-Theophyllinebutyric acid
8-carboxypropyltheophylline
8-(3-Carboxypropyl)-1,3-dimethylxanthine
1H-Purine-8-butanoic acid,2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo
8-(3-carboxypropyl)-theophylline
Theophylline-8-butyric acid

Chemical & Physical Properties

[ Density]:
1.451g/cm3

[ Boiling Point ]:
613.3ºC at 760mmHg

[ Molecular Formula ]:
C₁₁H₁₄N₄O₄

[ Molecular Weight ]:
266.25300

[ Flash Point ]:
324.7ºC

[ Exact Mass ]:
266.10200

[ PSA ]:
109.98000

[ Index of Refraction ]:
1.609

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XH5060000

CHEMICAL NAME :: Theophylline-8-butyric acid

CAS REGISTRY NUMBER :: 5438-71-1

LAST UPDATED :: 199712

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C11-H14-N4-O4

MOLECULAR WEIGHT :: 266.29

WISWESSER LINE NOTATION :: T56 BM DN FNVNVJ C3VQ F1 H1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 180 mg/kg

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

REFERENCE :: CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04358

Safety Information

[ Personal Protective Equipment ]:
Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter

[ RIDADR ]:
NONH for all modes of transport

[ RTECS ]:
XH5060000

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

5,6-Diamino-1,3-Dimethyluracil
5,5'-oxybis(5-oxopentanoic acid)
Pentanoic acid,5-[(6-amino-1,2,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidinyl)amino]-5-oxo-
Glutaric Anhydride

DownStream

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Articles

Theophylline radioimmunoassay: synthesis of antigen and characterization of antiserum.

Res. Commun. Chem. Pathol. Pharmacol. 13 , 497, (1976)

Antisera to theophylline (T) have been obtained by immunizing rabbits with a conjugate of 8-(3-carboxypropyl)-1,3-dimethylxanthine and bovine serum albumin. Comparison of 50% displacement values indic...

Ethyl({[3-(propan-2-yloxy)-1,2-thiazol-4-yl]methyl})amine
4-{[(2-Methylbutan-2-yl)amino]methyl}thiophene-2-carbonitrile
1-(Azetidine-1-sulfonyl)cyclopropane-1-carbaldehyde
({[4-(Chloromethyl)-2-methylhept-6-en-1-yl]oxy}methyl)benzene
2-[3-(Benzyloxy)-2-methylpropyl]-2-(chloromethyl)oxolane
3-{[1-(Bromomethyl)cyclopropyl]methyl}-1lambda6-thietane-1,1-dione
(2S)-1-methoxy-3-{1-[(4-methylphenyl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol
4,6-Dichloro-2-(cyclopropylsulfanyl)-5-fluoropyrimidine
2-(2-Chloroethyl)-3-oxo-2-[4-(trifluoromethyl)phenyl]butanenitrile
1-Chloro-4-methoxy-3-(methoxymethyl)-2,2-dimethylbutane

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