2-amino-N-hydroxy-3-phenylpropanamide

• ChemBase ID: 133209
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1ccc(cc1)CC(C(=O)NO)N
• Canonical SMILES: ONC(=O)C(Cc1ccccc1)N
• InChI: InChI=1S/C9H12N2O2/c10-8(9(12)11-13)6-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H,11,12)
• InChIKey: XWQMGESVWMBPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-hydroxy-3-phenylpropanamide
• IUPAC Traditional name: 2-amino-N-hydroxy-3-phenylpropanamide
• Synonyms: DL-Phenylalanine hydroxamate

Database IDs

• CAS Number: 36207-44-0
• MDL Number: MFCD00057707
• PubChem SID: 24898464; 162227486
• PubChem CID: 352861

CALCULATED PROPERTIES

• Acid pKa: 8.800482
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8205941
• LogD (pH = 7.4): -0.19949105
• Log P: 0.016567508
• Molar Refractivity: 48.7031 cm^3
• Polarizability: 19.209085 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C