N-(2-aminophenyl)-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 10800
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)C(=O)Nc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1NC(=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H15N3O3/c1-20-13-9-5-2-6-10(13)15(21)14(17(20)23)16(22)19-12-8-4-3-7-11(12)18/h2-9,21H,18H2,1H3,(H,19,22)
• InChIKey: VHGBPFRMNBEDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
• Synonyms: 4-Hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid (2-aminopheyl)amide

Database IDs

• CAS Number: 151449-78-4
• MDL Number: MFCD00629253
• PubChem SID: 160974107
• PubChem CID: 54684113

CALCULATED PROPERTIES

• Acid pKa: 6.053641
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7903489
• LogD (pH = 7.4): -0.4525064
• Log P: 0.90028054
• Molar Refractivity: 89.3394 cm^3
• Polarizability: 32.383377 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false