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

• ChemBase ID: 141441
• Molecular Formular: C12H15ClN2O4
• Molecular Mass: 286.7115
• Monoisotopic Mass: 286.07203465
• SMILES: c1ccc2c(c1)c(cc(=O)[nH]2)CC(C(=O)O)N.O.Cl
• Canonical SMILES: OC(=O)C(Cc1cc(=O)[nH]c2c1cccc2)N.O.Cl
• InChI: InChI=1S/C12H12N2O3.ClH.H2O/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;1H2
• InChIKey: ZSQZQONBUIXIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid hydrate hydrochloride
• IUPAC Traditional name: 2-amino-3-(2-oxo-1H-quinolin-4-yl)propanoic acid hydrate hydrochloride
• Synonyms: 3-(2-Oxo-1,2-dihydro-4-quinolinyl)alanine hydrochloride monohydrate; 3-(2-氧代-1,2-二氢-4-喹啉基)丙氨酸 盐酸盐 一水合物

Database IDs

• PubChem SID: 162235675; 24885365
• PubChem CID: 16218315

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

Physical Property

• Melting Point: 257 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H12N2O3·HCl·H2O

DETAILS

Sigma Aldrich - 677337

Packaging
1, 5 g in glass bottle