2-benzyl-5-methoxy-2H-indazole-3-carboxylic acid

• ChemBase ID: 62764
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c12c(n(nc1ccc(c2)OC)Cc1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)n(n2)Cc1ccccc1
• InChI: InChI=1S/C16H14N2O3/c1-21-12-7-8-14-13(9-12)15(16(19)20)18(17-14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,20)
• InChIKey: XVIRQVACKUASTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-methoxy-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 2-benzyl-5-methoxyindazole-3-carboxylic acid
• Synonyms: 2-Benzyl-5-methoxy-2H-indazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18381534
• PubChem SID: 162028503
• PubChem CID: 66509749

CALCULATED PROPERTIES

• Acid pKa: 3.2548604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6940337
• LogD (pH = 7.4): -0.5147006
• Log P: 2.9208188
• Molar Refractivity: 89.2491 cm^3
• Polarizability: 30.855831 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false