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

• ChemBase ID: 30204
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)O)CC
• Canonical SMILES: CCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18)
• InChIKey: OOJCKCNYTLTQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 109690-46-2
• MDL Number: MFCD00731538
• PubChem SID: 160993511
• PubChem CID: 3143288

CALCULATED PROPERTIES

• Acid pKa: 2.080146
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.25017396
• LogD (pH = 7.4): -0.25575057
• Log P: -0.25023878
• Molar Refractivity: 68.3523 cm^3
• Polarizability: 27.887815 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false