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

• ChemBase ID: 806446
• Molecular Formular: C6H7BrN2O4
• Molecular Mass: 251.03478
• Monoisotopic Mass: 249.95891871
• SMILES: C(=O)(C(Cc1onc(c1Br)O)N)O
• Canonical SMILES: OC(=O)C(Cc1onc(c1Br)O)N
• InChI: InChI=1S/C6H7BrN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)
• InChIKey: JRTOQOAGTSUNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-bromo-3-hydroxy-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(4-bromo-3-hydroxy-1,2-oxazol-5-yl)propanoic acid
• Synonyms: 2-AMINO-3-(4-BROMO-3-HYDROXYISOXAZOL-5-YL)PROPANOIC ACID

Database IDs

• CAS Number: 77006-30-5

CALCULATED PROPERTIES

• Acid pKa: 0.6364873
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9976513
• LogD (pH = 7.4): -3.9382398
• Log P: -2.0801578
• Molar Refractivity: 46.4634 cm^3
• Polarizability: 17.840668 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%