2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole dihydrochloride

• ChemBase ID: 10890
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: c12C3C(Nc1ccc(c2)C)CCN(C3)C.Cl.Cl
• Canonical SMILES: CN1CCC2C(C1)c1cc(C)ccc1N2.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12;;/h3-4,7,11,13-14H,5-6,8H2,1-2H3;2*1H
• InChIKey: XWLFAMANDIWUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole dihydrochloride
• IUPAC Traditional name: 2,8-dimethyl-1H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole dihydrochloride
• Synonyms: 2,8-dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole dihydrochloride; 2,8-Dimethyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido-[4,3-b]indole dihydrochloride

Database IDs

• CAS Number: 33162-17-3
• MDL Number: MFCD00444963
• PubChem SID: 160974197
• PubChem CID: 134973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5070604
• LogD (pH = 7.4): 0.14157547
• Log P: 1.6261332
• Molar Refractivity: 65.1975 cm^3
• Polarizability: 24.293802 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.057

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: 2HCl