3-azidopropyl methanesulfonate

• ChemBase ID: 263617
• Molecular Formular: C4H9N3O3S
• Molecular Mass: 179.19756
• Monoisotopic Mass: 179.03646216
• SMILES: S(=O)(=O)(OCCCN=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=NCCCOS(=O)(=O)C
• InChI: InChI=1S/C4H9N3O3S/c1-11(8,9)10-4-2-3-6-7-5/h2-4H2,1H3
• InChIKey: MNOUVZLUZFOHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azidopropyl methanesulfonate
• IUPAC Traditional name: 3-azidopropyl methanesulfonate
• Synonyms: 3-azidopropyl methanesulfonate

Database IDs

• MDL Number: MFCD14658100
• PubChem SID: 164319527
• PubChem CID: 15457958

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50625634
• LogD (pH = 7.4): -0.50625634
• Log P: -0.3922107
• Molar Refractivity: 38.464 cm^3
• Polarizability: 15.445902 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%