1-benzyl-1H-indazole

• ChemBase ID: 251176
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: n1(ncc2c1cccc2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C14H12N2/c1-2-6-12(7-3-1)11-16-14-9-5-4-8-13(14)10-15-16/h1-10H,11H2
• InChIKey: XWJHQOWAYSWCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indazole
• IUPAC Traditional name: 1-benzylindazole
• Synonyms: 1-benzyl-1H-indazole

Database IDs

• MDL Number: MFCD00194329
• PubChem SID: 164307086
• PubChem CID: 797066

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1444445
• LogD (pH = 7.4): 3.1444566
• Log P: 3.1444569
• Molar Refractivity: 75.9017 cm^3
• Polarizability: 26.105341 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%