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

• ChemBase ID: 244253
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(c2c(NCC1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1CCNc2c1cccc2
• InChI: InChI=1S/C10H12N2O/c11-10(13)8-5-6-12-9-4-2-1-3-7(8)9/h1-4,8,12H,5-6H2,(H2,11,13)
• InChIKey: SNGILIZHOSZUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18074130
• PubChem SID: 164300163
• PubChem CID: 23035268

CALCULATED PROPERTIES

• Acid pKa: 16.4227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.32416397
• LogD (pH = 7.4): 0.3459974
• Log P: 0.34628302
• Molar Refractivity: 52.2245 cm^3
• Polarizability: 19.30883 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.102

Product Information

• Purity: 95%