1,2,3,4-tetrahydroquinoline-5-carboxamide

• ChemBase ID: 257208
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(c2c(NCCC2)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cccc2c1CCCN2
• InChI: InChI=1S/C10H12N2O/c11-10(13)8-3-1-5-9-7(8)4-2-6-12-9/h1,3,5,12H,2,4,6H2,(H2,11,13)
• InChIKey: VGOSHSFVBSXTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-5-carboxamide
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-5-carboxamide
• Synonyms: 1,2,3,4-tetrahydroquinoline-5-carboxamide

Database IDs

• MDL Number: MFCD09802915
• PubChem SID: 164313118
• PubChem CID: 18071379

CALCULATED PROPERTIES

• Acid pKa: 14.947026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.75658363
• LogD (pH = 7.4): 0.7808037
• Log P: 0.78112143
• Molar Refractivity: 53.2408 cm^3
• Polarizability: 19.017761 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%