3-azido-3-methylbutanoic acid

• ChemBase ID: 248178
• Molecular Formular: C5H9N3O2
• Molecular Mass: 143.14386
• Monoisotopic Mass: 143.06947654
• SMILES: [N+](=[N-])=NC(CC(=O)O)(C)C
• Canonical SMILES: OC(=O)CC(N=[N+]=[N-])(C)C
• InChI: InChI=1S/C5H9N3O2/c1-5(2,7-8-6)3-4(9)10/h3H2,1-2H3,(H,9,10)
• InChIKey: HGBYXYUFWAJPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azido-3-methylbutanoic acid
• IUPAC Traditional name: 3-azido-3-methylbutanoic acid
• Synonyms: 3-azido-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD12165925
• PubChem SID: 164304088
• PubChem CID: 59614767

CALCULATED PROPERTIES

• Acid pKa: 4.078138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8347532
• LogD (pH = 7.4): -2.5126836
• Log P: 0.7139151
• Molar Refractivity: 34.3948 cm^3
• Polarizability: 12.847862 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.716

Product Information

• Purity: 95%