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

• ChemBase ID: 811222
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(n[nH]c2ccccc12)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C14H12N2O/c1-17-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15-16-14/h2-9H,1H3,(H,15,16)
• InChIKey: TZXSAORFPSSAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55271-06-2

CALCULATED PROPERTIES

• Acid pKa: 13.960135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.171686
• LogD (pH = 7.4): 3.1717117
• Log P: 3.1717122
• Molar Refractivity: 67.3005 cm^3
• Polarizability: 28.238543 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%