1-azido-3-methylbutane

• ChemBase ID: 240327
• Molecular Formular: C5H11N3
• Molecular Mass: 113.16094
• Monoisotopic Mass: 113.09529737
• SMILES: [N+](=[N-])=NCCC(C)C
• Canonical SMILES: CC(CCN=[N+]=[N-])C
• InChI: InChI=1S/C5H11N3/c1-5(2)3-4-7-8-6/h5H,3-4H2,1-2H3
• InChIKey: OSYOXHTVSHZPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-3-methylbutane
• IUPAC Traditional name: 1-azido-3-methylbutane
• Synonyms: 1-azido-3-methylbutane

Database IDs

• MDL Number: MFCD14652213
• PubChem SID: 164296237
• PubChem CID: 12201229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7986398
• LogD (pH = 7.4): 1.7986398
• Log P: 1.9126855
• Molar Refractivity: 32.976 cm^3
• Polarizability: 12.201129 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.482

Product Information

• Purity: 95%