Alosetron supplier | CasNO.122852-42-0

Name
Alosetron
EINECS
CAS No. 122852-42-0
Article Data9
CAS DataBase
Density 1.346 g/cm³
Solubility
Melting Point 238-240 °C
Formula C₁₇H₁₈N₄O
Boiling Point 648.136 °C at 760 mmHg
Molecular Weight 294.356
Flash Point 345.781 °C
Transport Information
Appearance crystalline powder
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 1H-Pyrido[4,3-b]indol-1-one,2,3,4,5-tetrahydro-5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]- (9CI);GR 68755;GR 68755X;Lotronex;5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one;2,3,4,5-Tetrahydro-5-methyl-2-((5-methyl-1H-imidazol-4-yl)methyl)-1H-pyrido[4,3-b]indol-1-one;
PSA 53.92000
LogP 2.34620

Alosetron Specification

The Alosetron, with the CAS registry number 122852-42-0, has the systematic name and IUPAC name of 5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one. And the molecular formula of the chemical is C₁₇H₁₈N₄O.

The characteristics of Alosetron are as followings: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.63; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.92; (7)ACD/KOC (pH 5.5): 2.24; (8)ACD/KOC (pH 7.4): 50.05; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.06 Å²; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 85.19 cm³; (15)Molar Volume: 218.7 cm³; (16)Polarizability: 33.77×10^-24cm³; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 345.8 °C; (20)Enthalpy of Vaporization: 95.56 kJ/mol; (21)Boiling Point: 648.1 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-16 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(CCc3c1c2ccccc2n3C)Cc4ncnc4C
(2)InChI: InChI=1/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
(3)InChIKey: JSWZEAMFRNKZNL-UHFFFAOYAD

Product Name

Alosetron

Alosetron Specification

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