2-amino-3-(hydroxyamino)propanoic acid

• ChemBase ID: 160169
• Molecular Formular: C3H8N2O3
• Molecular Mass: 120.10722
• Monoisotopic Mass: 120.05349213
• SMILES: ONCC(N)C(=O)O
• Canonical SMILES: ONCC(C(=O)O)N
• InChI: InChI=1S/C3H8N2O3/c4-2(1-5-8)3(6)7/h2,5,8H,1,4H2,(H,6,7)
• InChIKey: VIFOGXGRPDRQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(hydroxyamino)propanoic acid
• IUPAC Traditional name: 2-amino-3-(hydroxyamino)propanoic acid
• Synonyms: α-Amino-β-hydroxylaminopropionic Acid; 3-(Hydroxyamino)alanine; NSC 159165; D,L-2-Amino-3-(hydroxyamino)propionic Acid

Database IDs

• CAS Number: 5854-94-4
• PubChem SID: 162254304
• PubChem CID: 292936

CALCULATED PROPERTIES

• Acid pKa: 1.1961936
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.8837647
• LogD (pH = 7.4): -3.9264846
• Log P: -3.8845687
• Molar Refractivity: 35.9559 cm^3
• Polarizability: 10.585262 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Slightly Sol. in Ethanol; Water
• Apperance: Off-White Solid
• Melting Point: 172-174°C