6-azidohexanoic acid

• ChemBase ID: 64078
• Molecular Formular: C6H11N3O2
• Molecular Mass: 157.17044
• Monoisotopic Mass: 157.08512661
• SMILES: C(CCCN=[N+]=[N-])CC(=O)O
• Canonical SMILES: [N-]=[N+]=NCCCCCC(=O)O
• InChI: InChI=1S/C6H11N3O2/c7-9-8-5-3-1-2-4-6(10)11/h1-5H2,(H,10,11)
• InChIKey: JCORXJUUSVCJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azidohexanoic acid
• IUPAC Traditional name: 6-azidohexanoic acid
• Synonyms: 6-Azidohexanoic acid

Database IDs

• CAS Number: 79598-53-1
• MDL Number: MFCD12406156
• PubChem SID: 162029817
• PubChem CID: 11040949

CALCULATED PROPERTIES

• Acid pKa: 4.171763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10328978
• LogD (pH = 7.4): -1.8639294
• Log P: 1.194562
• Molar Refractivity: 39.2948 cm^3
• Polarizability: 14.660101 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%