ethyl 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate hydrochloride

• ChemBase ID: 23913
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: c12c3c([nH]c1CNC(C2)C(=O)OCC)cccc3.Cl
• Canonical SMILES: CCOC(=O)C1NCc2c(C1)c1ccccc1[nH]2.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;/h3-6,12,15-16H,2,7-8H2,1H3;1H
• InChIKey: RAARNKBGEZGYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00432872
• PubChem SID: 160987220
• PubChem CID: 6602999

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6210399
• LogD (pH = 7.4): 1.7804251
• Log P: 1.7828878
• Molar Refractivity: 68.9272 cm^3
• Polarizability: 28.14813 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.374862
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false