CAS No.58994-96-0,Ranimustine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	58994-96-0
Name:	Ranimustine
Article Data:	2

Formula:	C₁₀H₁₈ClN₃O₇
Molecular Weight:	327.722
Synonyms:	Cymerin;Cymerine;MCNU;NSC 270516;Ranimustine;
Density:	1.69 g/cm³
Melting Point:	111-112°
Hazard Symbols:	T
Risk Codes:	R25; R41; R43
PSA:	140.92000
LogP:	-1.23690

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Specification

The Ranimustine with the CAS number 58994-96-0 is also called Cymerine. The IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]urea. Its molecular formula is C₁₀H₁₈ClN₃O₇. This chemical belongs to the following classification codes: (1)Antineoplastic agents; (2)Drug / Therapeutic Agent; (3)Mutation data; (4)Reproductive Effect.

The properties of the Ranimustine are: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.58; (5)ACD/BCF (pH 5.5): 1.62; (6)ACD/BCF (pH 7.4): 1.62; (7)ACD/KOC (pH 5.5): 49.26; (8)ACD/KOC (pH 7.4): 49.18; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 99.13 Å²; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 67.59 cm³; (15)Molar Volume: 193.2 cm³; (16)Polarizability: 26.79×10^-24cm³; (17)Surface Tension: 64.3 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCN(N=O)C(=O)NC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
(2)InChI: InChI=1/C10H18ClN3O7/c1-20-9-8(17)7(16)6(15)5(21-9)4-12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6-,7+,8-,9+/m1/s1
(3)InChIKey: AHHFEZNOXOZZQA-ZEBDFXRSBU

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	39mg/kg (39mg/kg)		Drugs in Japan Vol. -, Pg. 1238, 1990.
mouse	LD50	intravenous	41200ug/kg (41.2mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BLOOD: CHANGES IN SPLEEN	Yakkyoku. Pharmacy. Vol. 38, Pg. 1513, 1987.
mouse	LD50	oral	45700ug/kg (45.7mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 474, 1987.
rat	LD50	intraperitoneal	37mg/kg (37mg/kg)		Drugs in Japan Vol. -, Pg. 1238, 1990.
rat	LD50	intravenous	31800ug/kg (31.8mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BLOOD: CHANGES IN SPLEEN	Yakkyoku. Pharmacy. Vol. 38, Pg. 1513, 1987.
rat	LD50	oral	46400ug/kg (46.4mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 18, Pg. 474, 1987.