4-azidobutanoic acid

• ChemBase ID: 64075
• Molecular Formular: C4H7N3O2
• Molecular Mass: 129.11728
• Monoisotopic Mass: 129.05382648
• SMILES: C(=O)(CCCN=[N+]=[N-])O
• Canonical SMILES: [N-]=[N+]=NCCCC(=O)O
• InChI: InChI=1S/C4H7N3O2/c5-7-6-3-1-2-4(8)9/h1-3H2,(H,8,9)
• InChIKey: WAGMYTXJRVPMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azidobutanoic acid
• IUPAC Traditional name: 4-azidobutanoic acid
• Synonyms: 4-Azidobutyric acid

Database IDs

• CAS Number: 54447-68-6
• MDL Number: MFCD11850695
• PubChem SID: 162029814
• PubChem CID: 11804783

CALCULATED PROPERTIES

• Acid pKa: 3.9477098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2693335
• LogD (pH = 7.4): -2.9483902
• Log P: 0.3054246
• Molar Refractivity: 30.0928 cm^3
• Polarizability: 11.043812 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%