1-benzyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid hydrochloride

• ChemBase ID: 12534
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: c1cc2c(cc1)c1c([nH]2)C(NC(C1)C(=O)O)Cc1ccccc1.Cl
• Canonical SMILES: OC(=O)C1NC(Cc2ccccc2)c2c(C1)c1ccccc1[nH]2.Cl
• InChI: InChI=1S/C19H18N2O2.ClH/c22-19(23)17-11-14-13-8-4-5-9-15(13)21-18(14)16(20-17)10-12-6-2-1-3-7-12;/h1-9,16-17,20-21H,10-11H2,(H,22,23);1H
• InChIKey: GOHZQEOGLTTWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-benzyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid hydrochloride
• Synonyms: 1-Benzyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06799958
• PubChem SID: 160975841
• PubChem CID: 45074799

CALCULATED PROPERTIES

• Acid pKa: 2.0720296
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8837084
• LogD (pH = 7.4): 0.8777115
• Log P: 0.88363016
• Molar Refractivity: 88.4473 cm^3
• Polarizability: 35.58644 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds