4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 233748
• Molecular Formular: C18H17ClN2
• Molecular Mass: 296.79398
• Monoisotopic Mass: 296.10802623
• SMILES: c12c([nH]c3c2cccc3)C(NCC1c1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1C1CNC(c2c1c1ccccc1[nH]2)C
• InChI: InChI=1S/C18H17ClN2/c1-11-18-17(13-7-3-5-9-16(13)21-18)14(10-20-11)12-6-2-4-8-15(12)19/h2-9,11,14,20-21H,10H2,1H3
• InChIKey: XLHRCDUFNATZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 4-(2-chlorophenyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 4-(2-chlorophenyl)-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

Database IDs

• MDL Number: MFCD04621648
• PubChem SID: 164289658
• PubChem CID: 3865080

CALCULATED PROPERTIES

• Acid pKa: 15.776034
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0675492
• LogD (pH = 7.4): 2.5327306
• Log P: 4.109643
• Molar Refractivity: 87.3698 cm^3
• Polarizability: 35.12545 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 4.375

Product Information

• Purity: 95%