2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

• ChemBase ID: 283381
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(c(nc2c(c1)CCCC2)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCCc2nc1N
• InChI: InChI=1S/C10H12N2O2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h5H,1-4H2,(H2,11,12)(H,13,14)
• InChIKey: LDDVELARZBGXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 2-amino-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD01956931
• PubChem SID: 180668912
• PubChem CID: 5149881

CALCULATED PROPERTIES

• Acid pKa: 2.7924938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0014387682
• LogD (pH = 7.4): -0.1795575
• Log P: 0.0015730915
• Molar Refractivity: 53.2296 cm^3
• Polarizability: 19.410566 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 2.319

Product Information

• Purity: 95%