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Cas Database

Name	Ramosetron	EINECS	N/A
CAS No.	132036-88-5	Density	1.338 g/cm³
PSA	50.68000	LogP	2.88920
Solubility	N/A	Melting Point	N/A
Formula	C₁₇H₁₇N₃O	Boiling Point	579.693 °C at 760 mmHg
Molecular Weight	279.341	Flash Point	304.388 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Methanone,(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)-, (R)-;Methanone,(1-methyl-1H-indol-3-yl)[(5R)-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]- (9CI);(-)-(R)-1-Methylindol-3-yl 4,5,6,7-tetrahydro-5-benzimidazolylketone;Nasea;Nor-YM 060;	Article Data	3

Ramosetron Synthetic route

: 603-76-9
1-methylindole

: 912920-60-6
(R)-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid

: 132036-88-5
ramosetron

Conditions

Conditions	Yield
In tetrahydrofuran at 50℃; for 2h; Temperature; Microwave irradiation;	95.2%

: 603-76-9
1-methylindole

: (R)-4,5,6,7-tetrahydro-1H-benzoimidazole-5-carbonyl chloride

: 132036-88-5
ramosetron

Conditions

Conditions	Yield
Stage #1: 1-methylindole; (R)-4,5,6,7-tetrahydro-1H-benzoimidazole-5-carbonyl chloride; triethyl aluminum sesquichloride In toluene at -40℃; for 3h; Friedel Crafts Acylation; Stage #2: With water In tetrahydrofuran; toluene Stage #3: With sodium hydroxide In water; butanone Product distribution / selectivity;
Stage #1: 1-methylindole; (R)-4,5,6,7-tetrahydro-1H-benzoimidazole-5-carbonyl chloride; diethylaluminium chloride In toluene at -25℃; for 2h; Friedel Crafts Acylation; Stage #2: With water In tetrahydrofuran; toluene at 0 - 45℃; Stage #3: With sodium hydroxide In water; butanone Product distribution / selectivity;

: 132036-88-5
ramosetron

A: 5-(1-Methyl-1H-indole-3-carbonyl)-1,3-dihydro-benzoimidazol-2-one

B: (S)-6-(1-Methyl-1H-indole-3-carbonyl)-1,5,6,7-tetrahydro-benzoimidazol-4-one

C: 5-(1-Methyl-1H-indole-3-carbonyl)-1,5,6,7-tetrahydro-benzoimidazol-4-one

D: (1H-Benzoimidazol-5-yl)-(1-methyl-1H-indol-3-yl)-methanone

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); oxygen In acetonitrile for 22h; Heating; Yield given. Yields of byproduct given;
With 2,2'-azobis(isobutyronitrile); oxygen In acetonitrile for 22h; Heating; Yields of byproduct given;

: 132036-88-5
ramosetron

A: 5-(1-Methyl-1H-indole-3-carbonyl)-1,3-dihydro-benzoimidazol-2-one

B: 5-(1-Methyl-1H-indole-3-carbonyl)-1,5,6,7-tetrahydro-benzoimidazol-4-one

C: ((5S,7S)-7-Hydroxy-4,5,6,7-tetrahydro-3H-benzoimidazol-5-yl)-(1-methyl-1H-indol-3-yl)-methanone

Conditions

Conditions	Yield
With 2,2'-azobis(isobutyronitrile); oxygen In acetonitrile for 22h; Heating; Yields of byproduct given;	A 70 mg B n/a C n/a
With 2,2'-azobis(isobutyronitrile); oxygen In acetonitrile for 22h; Heating; Yields of byproduct given;	A n/a B 155 mg C n/a
With sodium tetrahydroborate; 2,2'-azobis(isobutyronitrile); oxygen 1.) MeCN, reflux, 22 h, 2.) EtOH, 30 min; Yield given. Multistep reaction;	A 70 mg B 155 mg C n/a

: 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 Specification

The Methanone,(1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-, with CAS registry number 132036-88-5, has the systematic name of (1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]methanone. Besides this, it is also called Ramosetron. And the chemical formula of this chemical is C₁₇H₁₇N₃O.

Physical properties of Methanone,(1-methyl-1H-indol-3-yl)[(6R)-4,5,6,7-tetrahydro-1H-benzimidazol-6-yl]-: (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)Index of Refraction: 1.707; (14)Molar Refractivity: 81.42 cm³; (15)Molar Volume: 208.8 cm³; (16)Polarizability: 32.27×10^-24cm³; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 304.4 °C; (20)Enthalpy of Vaporization: 86.73 kJ/mol; (21)Boiling Point: 579.7 °C at 760 mmHg; (22)Vapour Pressure: 1.96E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2c1ccccc1n(c2)C)[C@H]4Cc3ncnc3CC4
(2)InChI: InChI=1/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
(3)InChIKey: NTHPAPBPFQJABD-LLVKDONJBJ
(4)Std. InChI: InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
(5)Std. InChIKey: NTHPAPBPFQJABD-LLVKDONJSA-N

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