7-bromo-5-methoxy-1H-indazole

• ChemBase ID: 796046
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1n[nH]c2c(cc(cc12)OC)Br
• Canonical SMILES: COc1cc(Br)c2c(c1)cn[nH]2
• InChI: InChI=1S/C8H7BrN2O/c1-12-6-2-5-4-10-11-8(5)7(9)3-6/h2-4H,1H3,(H,10,11)
• InChIKey: XXUFAKBMMGNXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-methoxy-1H-indazole
• IUPAC Traditional name: 7-bromo-5-methoxy-1H-indazole
• Synonyms: 7-bromo-5-methoxy-1H-indazole

Database IDs

• CAS Number: 1100214-10-5

CALCULATED PROPERTIES

• Acid pKa: 10.957488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9073551
• LogD (pH = 7.4): 1.9072713
• Log P: 1.907389
• Molar Refractivity: 50.1591 cm^3
• Polarizability: 19.92627 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%