2-amino-3-chloro-N-hydroxypropanamide

• ChemBase ID: 159975
• Molecular Formular: C3H7ClN2O2
• Molecular Mass: 138.55288
• Monoisotopic Mass: 138.01960515
• SMILES: ONC(=O)C(CCl)N
• Canonical SMILES: NC(C(=O)NO)CCl
• InChI: InChI=1S/C3H7ClN2O2/c4-1-2(5)3(7)6-8/h2,8H,1,5H2,(H,6,7)
• InChIKey: QCWBXJPECQJXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro-N-hydroxypropanamide
• IUPAC Traditional name: 2-amino-3-chloro-N-hydroxypropanamide
• Synonyms: 2-Amino-3-chloro-propionohydroxamic; 2-Amino-3-chloro-N-hydroxy-propanamide

Database IDs

• CAS Number: 120854-55-9
• PubChem SID: 162254110
• PubChem CID: 432628

CALCULATED PROPERTIES

• Acid pKa: 8.73934
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6513932
• LogD (pH = 7.4): -1.2754319
• Log P: -1.2127318
• Molar Refractivity: 28.6788 cm^3
• Polarizability: 11.625732 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pink Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603710

Intermediate in the preparation of Cycloserine (C988800).