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Cas Database

Name	Ramosetron hydrochloride	EINECS	N/A
CAS No.	132907-72-3	Density	N/A
PSA	50.68000	LogP	3.69120
Solubility	N/A	Melting Point	244-246°C
Formula	C₁₇H₁₈ClN₃O	Boiling Point	579.7 °C at 760 mmHg
Molecular Weight	315.802	Flash Point	304.4 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	22
Molecular Structure		Hazard Symbols	Xn
Synonyms	Methanone,(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)-,monohydrochloride, (R)-;Methanone,(1-methyl-1H-indol-3-yl)[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]-,monohydrochloride (9CI);(-)-(R)-5-[(1-Methyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-benzimidazolemonohydrochloride;(R)-(-)-Ramosetron hydrochloride;Irribow;Ramosetronhydrochloride;YM 060;	Article Data	2

Ramosetron hydrochloride Synthetic route

: 132036-39-6
(R)-5-[(1-methyl-3-indolyl)carbonyl]-4,5,6,7-tetrahydro-1H-benzimidazole

: 132907-72-3
ramosetron hydrochloride

: 132036-88-5
ramosetron

A: 912850-42-1
5-[(1-methyl-1H-indole-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-benzimidazole

B: 912850-41-0
5-[(1-methyl-1H-indole-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-benzimidazole

C: 132907-72-3
ramosetron hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In ethanol; ethyl acetate at 70℃; for 1 - 12h; Product distribution / selectivity;	A n/a B n/a C n/a

Ramosetron hydrochloride Specification

The CAS registry number of Methanone,(1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-,hydrochloride (1:1) is 132907-72-3. The IUPAC name is (1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]methanone hydrochloride (1:1). In addition, the formula is C₁₇H₁₈ClN₃O and the molecular weight is 315.79732.

Physical properties about Methanone,(1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-,hydrochloride (1:1) are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.56; (7)ACD/KOC (pH 5.5): 3.23; (8)ACD/KOC (pH 7.4): 113.67; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.82 Å²; (13)Flash Point: 304.4 °C; (14)Enthalpy of Vaporization: 86.73 kJ/mol; (15)Boiling Point: 579.7 °C at 760 mmHg; (16)Vapour Pressure: 1.96E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Clc4cccc(N3CCN(CCCN1/N=C2/C=C\C=C/N2C1=O)CC3)c4
(2)InChI: InChI=1/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H
(3)InChIKey: XIXYTCLDXQRHJO-RFVHGSKJBY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	intravenous	> 30mg/kg (30mg/kg)	SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE	Oyo Yakuri. Pharmacometrics. Vol. 47, Pg. 117, 1994.
dog	LD	oral	> 60mg/kg (60mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: NAUSEA OR VOMITING	Arzneimittel-Forschung. Drug Research. Vol. 45, Pg. 760, 1995.
mouse	LD50	intravenous	90mg/kg (90mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 27, Pg. 652, 1996.
rat	LD50	intravenous	151mg/kg (151mg/kg)	SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Oyo Yakuri. Pharmacometrics. Vol. 47, Pg. 105, 1994.
rat	LD50	oral	1264mg/kg (1264mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 41, Pg. 1048, 1999.

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