(2S)-2-amino-4-(aminooxy)butanoic acid

• ChemBase ID: 126370
• Molecular Formular: C4H10N2O3
• Molecular Mass: 134.1338
• Monoisotopic Mass: 134.06914219
• SMILES: O=C(O)[C@@H](N)CCON
• Canonical SMILES: N[C@H](C(=O)O)CCON
• InChI: InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
• InChIKey: FQPGMQABJNQLLF-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(aminooxy)butanoic acid
• IUPAC Traditional name: canaline
• Synonyms: Canaline; (2S)-2-amino-4-(aminooxy)butanoic acid

Database IDs

• CAS Number: 496-93-5
• MDL Number: MFCD00057642
• PubChem SID: 162220704
• PubChem CID: 441443
• CHEMBL: 1231652
• Chemspider ID: 390176
• KEGG ID: C08270
• Wikipedia Title: Canaline

CALCULATED PROPERTIES

• Acid pKa: 2.2355778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7048156
• LogD (pH = 7.4): -3.6757748
• Log P: -3.6742692
• Molar Refractivity: 30.9761 cm^3
• Polarizability: 12.460032 Å^3
• Polar Surface Area: 98.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 378.1°C
• Density: 1.298 g/mL
• Hydrophobicity(logP): -3.329

Product Information

• Purity: 95%