1-(carbamoylmethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 240281
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: c1(cn(c2c(c1=O)cccc2)CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)Cn1cc(C(=O)O)c(=O)c2c1cccc2
• InChI: InChI=1S/C12H10N2O4/c13-10(15)6-14-5-8(12(17)18)11(16)7-3-1-2-4-9(7)14/h1-5H,6H2,(H2,13,15)(H,17,18)
• InChIKey: OTEUAQZGTRSFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-(carbamoylmethyl)-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-(carbamoylmethyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD20053788
• PubChem SID: 164296191
• PubChem CID: 64267560

CALCULATED PROPERTIES

• Acid pKa: 5.994269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07652764
• LogD (pH = 7.4): -1.3750672
• Log P: 0.04414613
• Molar Refractivity: 63.2346 cm^3
• Polarizability: 23.402506 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.106

Product Information

• Purity: 95%