CAS No.61422-45-5,Carmofur Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	61422-45-5
Name:	Carmofur
Article Data:	7

Formula:	C₁₁H₁₆FN₃O₃
Molecular Weight:	257.265
Synonyms:	1-(Hexylcarbamoyl)-5-fluorouracil;1-(Hexylcarbamyl)-5-fluorouracil;1-(n-Hexylcarbamoyl)-5-fluorouracil;HCFU;Mifurol;Yamaful;
EINECS:	689-431-9
Density:	1.26 g/cm³
Melting Point:	110-111 °C
Solubility:	Insoluble in water
Hazard Symbols:	Xi
Risk Codes:	60-61-25
Safety:	45
PSA:	83.96000
LogP:	1.20460

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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 C₁₁H₁₆FN₃O₃and 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.