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

• ChemBase ID: 56259
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1C(C(=O)N)CCc2c1cccc2
• Canonical SMILES: NC(=O)C1CCc2c(N1)cccc2
• InChI: InChI=1S/C10H12N2O/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-4,9,12H,5-6H2,(H2,11,13)
• InChIKey: OFBPSKIFXNJCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91842-88-5
• MDL Number: MFCD09811961
• PubChem SID: 162061022
• PubChem CID: 22177094

CALCULATED PROPERTIES

• Acid pKa: 15.4901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.813397
• LogD (pH = 7.4): 0.8134771
• Log P: 0.8134781
• Molar Refractivity: 51.8145 cm^3
• Polarizability: 19.309952 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.714

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%