(diazyn-1-ium-1-yl)[(8-hydroxyquinolin-5-yl)methyl]azanide

• ChemBase ID: 25253
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: [N+](=[N-])=NCc1c2c(nccc2)c(cc1)O
• Canonical SMILES: [N-]=[N+]=NCc1ccc(c2c1cccn2)O
• InChI: InChI=1S/C10H8N4O/c11-14-13-6-7-3-4-9(15)10-8(7)2-1-5-12-10/h1-5,15H,6H2
• InChIKey: UAKQXPQBTQRSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diazyn-1-ium-1-yl)[(8-hydroxyquinolin-5-yl)methyl]azanide
• IUPAC Traditional name: diazyn-1-ium-1-yl[(8-hydroxyquinolin-5-yl)methyl]azanide
• Synonyms: 5-(Azidomethyl)quinolin-8-ol

Database IDs

• MDL Number: MFCD09759044
• PubChem SID: 160988560
• PubChem CID: 17604947

CALCULATED PROPERTIES

• Acid pKa: 8.818864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5891163
• LogD (pH = 7.4): 2.0376327
• Log P: 1.5787258
• Molar Refractivity: 75.1413 cm^3
• Polarizability: 21.640371 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false