1-(4-methoxyphenyl)-1H-indazole-3-carbaldehyde

• ChemBase ID: 811219
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(nn(c2ccccc12)c1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2)C=O
• InChI: InChI=1S/C15H12N2O2/c1-19-12-8-6-11(7-9-12)17-15-5-3-2-4-13(15)14(10-18)16-17/h2-10H,1H3
• InChIKey: WFLDKAOBRJNBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-methoxyphenyl)indazole-3-carbaldehyde
• Synonyms: 1-(4-METHOXY-PHENYL)-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885271-31-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3073163
• LogD (pH = 7.4): 3.3073163
• Log P: 3.3073163
• Molar Refractivity: 73.4094 cm^3
• Polarizability: 29.365673 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%