3-azidopropanoic acid

• ChemBase ID: 64074
• Molecular Formular: C3H5N3O2
• Molecular Mass: 115.0907
• Monoisotopic Mass: 115.03817642
• SMILES: OC(=O)CCN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCCC(=O)O
• InChI: InChI=1S/C3H5N3O2/c4-6-5-2-1-3(7)8/h1-2H2,(H,7,8)
• InChIKey: YIPVUXAMZQBALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azidopropanoic acid
• IUPAC Traditional name: 3-azidopropanoic acid
• Synonyms: 3-Azidopropionic acid; 3-azidopropanoic acid

Database IDs

• CAS Number: 18523-47-2
• MDL Number: MFCD01695706
• PubChem SID: 162029813
• PubChem CID: 155604

CALCULATED PROPERTIES

• Acid pKa: 3.695452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9004829
• LogD (pH = 7.4): -3.4045823
• Log P: 0.016763408
• Molar Refractivity: 25.3378 cm^3
• Polarizability: 9.251226 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.008

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%