1-benzyl-1H-indazole-3-carboxylic acid

• ChemBase ID: 50945
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(nn(c2c1cccc2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
• InChIKey: CDRCOZFGMPTGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-benzylindazole-3-carboxylic acid
• Synonyms: 1-Benzyl-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 41354-03-4
• MDL Number: MFCD01631170
• PubChem SID: 162055708
• PubChem CID: 10562759

CALCULATED PROPERTIES

• Acid pKa: 3.116709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8326496
• LogD (pH = 7.4): -0.27111205
• Log P: 3.18789
• Molar Refractivity: 82.7859 cm^3
• Polarizability: 28.343174 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%