Nitecapone

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Names

[ CAS No. ]:
116313-94-1

[ Name ]:
Nitecapone

[Synonym ]:
3-(3,4-dihydroxy-5-nitrobenzylidene)-2,4-pentanedione
2,4-Pentanedione,3-((3,4-dihydroxy-5-nitrophenyl)methylene)
Nitecapone
3-(3,4-dihydroxy-5-nitrophenyl)methylene-2,4-pentanedione
Nitecapona [INN-Spanish]
Nitecapone [INN]
OR 462
Nitecaponum [INN-Latin]

Chemical & Physical Properties

[ Density]:
1.451g/cm3

[ Boiling Point ]:
495.3ºC at 760 mmHg

[ Molecular Formula ]:
C12H11NO6

[ Molecular Weight ]:
265.21900

[ Flash Point ]:
211.6ºC

[ Exact Mass ]:
265.05900

[ PSA ]:
120.42000

[ LogP ]:
2.09060

[ Vapour Pressure ]:
1.95E-10mmHg at 25°C

[ Index of Refraction ]:
1.645

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SA1942500
CHEMICAL NAME :
2,4-Pentanedione, 3-((3,4-dihydroxy-5-nitrophenyl)methylene)-
CAS REGISTRY NUMBER :
116313-94-1
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H11-N-O6
MOLECULAR WEIGHT :
265.24

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PHTOEH Pharmacology and Toxicology (Copenhagen). (Munksgaard International Pub., POB 2148, DK-1016 Copenhagen K, Denmark) V.60- 1987- Volume(issue)/page/year: 69,64,1991
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
507 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PHTOEH Pharmacology and Toxicology (Copenhagen). (Munksgaard International Pub., POB 2148, DK-1016 Copenhagen K, Denmark) V.60- 1987- Volume(issue)/page/year: 69,64,1991

Safety Information

[ Symbol ]:

GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H301

[ Precautionary Statements ]:
P301 + P310

[ RIDADR ]:
UN 2811 6.1 / PGIII

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 3,4-Dihydroxy-5-nitrobenzaldehyde
  • 2,4-Pentandione

DownStream

  • 3-(3-hydroxy-4-methoxy-5-nitrobenzylidene)-2,4-pentanedione

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