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

• ChemBase ID: 67643
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: C(=O)(C(Cc1cc(=O)[nH]c2c1cccc2)N)O.Cl
• Canonical SMILES: OC(=O)C(Cc1cc(=O)[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C12H12N2O3.ClH/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);1H
• InChIKey: MPTXVJCCTVAVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4876-14-6
• MDL Number: MFCD07787426
• PubChem SID: 162033378
• PubChem CID: 11514549

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
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%