5-bromo-3-methoxy-1H-indazole

• ChemBase ID: 289684
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: COc1n[nH]c2c1cc(Br)cc2
• Canonical SMILES: COc1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C8H7BrN2O/c1-12-8-6-4-5(9)2-3-7(6)10-11-8/h2-4H,1H3,(H,10,11)
• InChIKey: ABWHVHBGFZUYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methoxy-1H-indazole
• IUPAC Traditional name: 5-bromo-3-methoxy-1H-indazole
• Synonyms: 5-Bromo-3-methoxy-1H-indazole

Database IDs

• CAS Number: 201483-49-0
• PubChem SID: 180675215
• PubChem CID: 59831760

CALCULATED PROPERTIES

• Acid pKa: 13.571549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5018446
• LogD (pH = 7.4): 2.5018463
• Log P: 2.5018466
• Molar Refractivity: 50.4726 cm^3
• Polarizability: 19.924591 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%