5-bromo-6-methoxy-1H-indazole

• ChemBase ID: 64851
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1(c(cc2[nH]ncc2c1)OC)Br
• Canonical SMILES: COc1cc2[nH]ncc2cc1Br
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-3-7-5(2-6(8)9)4-10-11-7/h2-4H,1H3,(H,10,11)
• InChIKey: WTPPKDNNECOBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methoxy-1H-indazole
• IUPAC Traditional name: 5-bromo-6-methoxy-1H-indazole
• Synonyms: 5-Bromo-6-methoxy-1H-indazole

Database IDs

• CAS Number: 152626-78-3
• MDL Number: MFCD11007880
• PubChem SID: 162030590
• PubChem CID: 15278593

CALCULATED PROPERTIES

• Acid pKa: 13.457447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.907366
• LogD (pH = 7.4): 1.9073883
• Log P: 1.907389
• Molar Refractivity: 50.1591 cm^3
• Polarizability: 19.92496 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%