2-amino-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

• ChemBase ID: 91778
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: [nH]1c2c(cccc2)c(cc1=O)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1cc(=O)[nH]c2c1cccc2)N
• InChI: InChI=1S/C12H12N2O3/c13-9(12(16)17)5-7-6-11(15)14-10-4-2-1-3-8(7)10/h1-4,6,9H,5,13H2,(H,14,15)(H,16,17)
• InChIKey: NOILRCJONSGSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(2-oxo-1H-quinolin-4-yl)propanoic acid
• Synonyms: 2-Amino-3-(1,2-dihydro-2-oxoquinoline-4-yl)propanoic acid; 2-AMino-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid

Database IDs

• CAS Number: 5162-90-3
• MDL Number: MFCD04039159
• PubChem SID: 162078477
• PubChem CID: 10243015

CALCULATED PROPERTIES

• Acid pKa: 1.9499925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7750176
• LogD (pH = 7.4): -1.7784097
• Log P: -1.7750449
• Molar Refractivity: 63.5783 cm^3
• Polarizability: 23.731873 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%