3-bromo-5-methoxy-2-(4-methoxyphenyl)-2H-indazole

• ChemBase ID: 796043
• Molecular Formular: C15H13BrN2O2
• Molecular Mass: 333.17992
• Monoisotopic Mass: 332.01603967
• SMILES: c1(n(nc2ccc(cc12)OC)c1ccc(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1)n1nc2c(c1Br)cc(cc2)OC
• InChI: InChI=1S/C15H13BrN2O2/c1-19-11-5-3-10(4-6-11)18-15(16)13-9-12(20-2)7-8-14(13)17-18/h3-9H,1-2H3
• InChIKey: XYKQSOBARBHUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-2-(4-methoxyphenyl)-2H-indazole
• IUPAC Traditional name: 3-bromo-5-methoxy-2-(4-methoxyphenyl)indazole
• Synonyms: 3-broMo-5-Methoxy-2-(4-Methoxyphenyl)-2H-indazole

Database IDs

• CAS Number: 848142-58-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5881524
• LogD (pH = 7.4): 3.588157
• Log P: 3.588157
• Molar Refractivity: 80.8291 cm^3
• Polarizability: 32.676693 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%