2-amino-3-chloro-N-hydroxy(2H3)propan(15N)amide

• ChemBase ID: 159976
• Molecular Formular: C3H7ClN2O2
• Molecular Mass: 139.5462889
• Monoisotopic Mass: 139.01664005
• SMILES: O[15NH]C(=O)C(CCl)N
• Canonical SMILES: NC(C(=O)[15NH]O)CCl
• InChI: InChI=1S/C3H7ClN2O2/c4-1-2(5)3(7)6-8/h2,8H,1,5H2,(H,6,7)/i6+1
• InChIKey: QCWBXJPECQJXKJ-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chloro-N-hydroxy(^2H₃)propan(^1^5N)amide
• IUPAC Traditional name: 2-amino-3-chloro-N-hydroxy(^2H₃)propan(^1^5N)amide
• Synonyms: 2-Amino-3-chloro-propionohydroxamic-15N,d3 Acid; 2-Amino-3-chloro-N-hydroxy-propanamide-15N,d3

Database IDs

• PubChem SID: 162254111
• PubChem CID: 71313190

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: 11.621803 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603712

Intermediate in the preparation of labelled Cycloserine (C988802).