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

• ChemBase ID: 268730
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(C(=O)N)Cc2c(NC1)cccc2
• Canonical SMILES: NC(=O)C1CNc2c(C1)cccc2
• InChI: InChI=1S/C10H12N2O/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-4,8,12H,5-6H2,(H2,11,13)
• InChIKey: NYENCZIONJUOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817429
• PubChem SID: 164324640
• PubChem CID: 50989591

CALCULATED PROPERTIES

• Acid pKa: 16.499184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48398247
• LogD (pH = 7.4): 0.5019564
• Log P: 0.5021905
• Molar Refractivity: 52.0705 cm^3
• Polarizability: 19.310354 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.593

Product Information

• Purity: 95%