1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase ID: 258390
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=O)(c1cc2c(NCCC2)cc1)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C10H12N2O/c11-10(13)8-3-4-9-7(6-8)2-1-5-12-9/h3-4,6,12H,1-2,5H2,(H2,11,13)
• InChIKey: YLPNAIOOSLKUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-6-carboxamide
• Synonyms: 1,2,3,4-tetrahydroquinoline-6-carboxamide

Database IDs

• MDL Number: MFCD09803679
• PubChem SID: 164314300
• PubChem CID: 18071380

CALCULATED PROPERTIES

• Acid pKa: 15.347202
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76998925
• LogD (pH = 7.4): 0.78097945
• Log P: 0.78112143
• Molar Refractivity: 53.2408 cm^3
• Polarizability: 19.016077 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%