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

• ChemBase ID: 254529
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1(c2c(NC(C1)C)cccc2)C(=O)N
• Canonical SMILES: CC1Nc2ccccc2C(C1)C(=O)N
• InChI: InChI=1S/C11H14N2O/c1-7-6-9(11(12)14)8-4-2-3-5-10(8)13-7/h2-5,7,9,13H,6H2,1H3,(H2,12,14)
• InChIKey: PCHLRPXSKLPWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863296
• PubChem SID: 164310439
• PubChem CID: 43185134

CALCULATED PROPERTIES

• Acid pKa: 16.484251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74359477
• LogD (pH = 7.4): 0.76261014
• Log P: 0.76285803
• Molar Refractivity: 56.6433 cm^3
• Polarizability: 21.150246 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.417

Product Information

• Purity: 95%