5-azidoisoquinoline

• ChemBase ID: 268952
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: [N+](=[N-])=Nc1c2c(cncc2)ccc1
• Canonical SMILES: [N-]=[N+]=Nc1cccc2c1ccnc2
• InChI: InChI=1S/C9H6N4/c10-13-12-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H
• InChIKey: QGSWHVLSSSEOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-azidoisoquinoline
• IUPAC Traditional name: 5-azidoisoquinoline
• Synonyms: 5-azidoisoquinoline

Database IDs

• MDL Number: MFCD12067126
• PubChem SID: 164324862
• PubChem CID: 12887847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.03742
• LogD (pH = 7.4): 2.051195
• Log P: 2.1654198
• Molar Refractivity: 50.6389 cm^3
• Polarizability: 19.18017 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%