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Carmofur

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Name

Carmofur

EINECS 689-431-9
CAS No. 61422-45-5 Density 1.26 g/cm3
PSA 83.96000 LogP 1.20460
Solubility Insoluble in water Melting Point 110-111 °C
Formula C11H16FN3O3 Boiling Point N/A
Molecular Weight 257.265 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 45 Risk Codes 60-61-25
Molecular Structure Molecular Structure of 61422-45-5 (Carmofur) Hazard Symbols IrritantXi
Synonyms

1-(Hexylcarbamoyl)-5-fluorouracil;1-(Hexylcarbamyl)-5-fluorouracil;1-(n-Hexylcarbamoyl)-5-fluorouracil;HCFU;Mifurol;Yamaful;

Article Data 7

Carmofur Specification

The CAS register number of Carmofur is 61422-45-5. It also can be called as 5-Fluoro-1-hexylcarbamoyluracil and the IUPAC name about this chemical is 5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide. The molecular formula about this chemical is C11H16FN3O3 and the molecular weight is 257.26. It belongs to the Pharmaceutical material and intermeidates. If you want to store this chemical, please keep it in a closed container and store it in a cll, dry place. When you are using it, please avoid contact with water. This chemical is a pyrimidine analogue used as an antineoplastic agent. It is a derivative of fluorouracil. It has also been used as adjuvant chemotherapy for curatively resected colorectal cancer patients. Trials and meta-analyses have confirmed that the drug is effective on patients with this cancer type, extending their survival.

Physical properties about Carmofur are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.56; (3)ACD/LogD (pH 7.4): 1.85; (4)ACD/BCF (pH 5.5): 50.88; (5)ACD/BCF (pH 7.4): 9.94; (6)ACD/KOC (pH 5.5): 570.41; (7)ACD/KOC (pH 7.4): 111.38; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 60.93Å2; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 62.26 cm3; (14)Molar Volume: 203.1 cm3; (15)Polarizability: 24.68x10-24cm3; (16)Surface Tension: 47.1 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)C(\F)=C/N1C(=O)NCCCCCC
(2)InChI: InChI=1/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
(3)InChIKey: AOCCBINRVIKJHY-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
(5)Std. InChIKey: AOCCBINRVIKJHY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 65mg/kg (65mg/kg)   Drugs in Japan Vol. 6, Pg. 191, 1982.
man TDLo oral 1749mg/kg/29W (1749mg/kg) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

BEHAVIORAL: TOXIC PSYCHOSIS

BEHAVIORAL: ATAXIA
Journal of Neurology. Vol. 234, Pg. 365, 1987.
mouse LD50 intraperitoneal 96mg/kg (96mg/kg)   Drugs in Japan Vol. 6, Pg. 191, 1982.
mouse LD50 oral 1129mg/kg (1129mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: EXCITEMENT
Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 24, Pg. 678, 1989.
mouse LD50 subcutaneous 532mg/kg (532mg/kg)   Drugs in Japan Vol. 6, Pg. 191, 1982.
rabbit LD50 oral 55mg/kg (55mg/kg)   Drugs in Japan Vol. 6, Pg. 191, 1982.
rat LD50 intraperitoneal 93mg/kg (93mg/kg)   Drugs in Japan Vol. 6, Pg. 191, 1982.
rat LD50 oral 268mg/kg (268mg/kg)   Drugs in Japan Vol. 6, Pg. 191, 1982.
rat LD50 subcutaneous 260mg/kg (260mg/kg)   Drugs in Japan Vol. 6, Pg. 191, 1982.
women TDLo oral 1152mg/kg/14W (1152mg/kg) BRAIN AND COVERINGS: ENCEPHALITIS

BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS"

BEHAVIORAL: ATAXIA
Journal of Neurology. Vol. 234, Pg. 365, 1987.
 

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