5-bromo-4-methoxy-1H-indazole

• ChemBase ID: 87392
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: n1cc2c(c(ccc2[nH]1)Br)OC
• Canonical SMILES: COc1c(Br)ccc2c1cn[nH]2
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-5-4-10-11-7(5)3-2-6(8)9/h2-4H,1H3,(H,10,11)
• InChIKey: IZLZZNZOCDXQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxy-1H-indazole
• IUPAC Traditional name: 5-bromo-4-methoxy-1H-indazole
• Synonyms: 5-Bromo-4-methoxy-1H-indazole

Database IDs

• CAS Number: 850363-67-6
• MDL Number: MFCD09261245
• PubChem SID: 162074495
• PubChem CID: 23134564

CALCULATED PROPERTIES

• Acid pKa: 13.525606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9073575
• LogD (pH = 7.4): 1.9073883
• Log P: 1.907389
• Molar Refractivity: 50.1591 cm^3
• Polarizability: 19.927708 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant