2-amino-3-(4-chloro-3-hydroxy-1,2-oxazol-5-yl)propanoic acid

• ChemBase ID: 812813
• Molecular Formular: C6H7ClN2O4
• Molecular Mass: 206.58378
• Monoisotopic Mass: 206.00943439
• SMILES: C(=O)(C(Cc1onc(c1Cl)O)N)O
• Canonical SMILES: OC(=O)C(Cc1onc(c1Cl)O)N
• InChI: InChI=1S/C6H7ClN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)
• InChIKey: FDSXCQTXUSQQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-chloro-3-hydroxy-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(4-chloro-3-hydroxy-1,2-oxazol-5-yl)propanoic acid
• Synonyms: (RS)-2-AMINO-3-(4-CHLORO-3-HYDROXY-5-ISOXAZOLYL)PROPIONIC ACID

Database IDs

• CAS Number: 909400-43-7

CALCULATED PROPERTIES

• Acid pKa: 1.1238645
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3264942
• LogD (pH = 7.4): -4.106122
• Log P: -2.2464108
• Molar Refractivity: 43.6454 cm^3
• Polarizability: 16.754395 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%