6,8-dichloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 262445
• Molecular Formular: C11H11Cl3N2
• Molecular Mass: 277.57744
• Monoisotopic Mass: 275.9987814
• SMILES: [nH]1c2c(c3c1CCNC3)cc(cc2Cl)Cl.Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c1CNCCc1[nH]2.Cl
• InChI: InChI=1S/C11H10Cl2N2.ClH/c12-6-3-7-8-5-14-2-1-10(8)15-11(7)9(13)4-6;/h3-4,14-15H,1-2,5H2;1H
• InChIKey: TTWKSPRVIPKJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 6,8-dichloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• Synonyms: 6,8-dichloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

Database IDs

• MDL Number: MFCD12913164
• PubChem SID: 164318355
• PubChem CID: 45792072

CALCULATED PROPERTIES

• Acid pKa: 14.745086
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5858664
• LogD (pH = 7.4): 0.59099686
• Log P: 2.5696342
• Molar Refractivity: 63.2996 cm^3
• Polarizability: 25.517225 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 341 - 343°C
• Hydrophobicity(logP): 3.238

Product Information

• Purity: 95%