3-bromo-6-methoxy-1H-indazole

• ChemBase ID: 799205
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c1(n[nH]c2cc(ccc12)OC)Br
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2Br
• InChI: InChI=1S/C8H7BrN2O/c1-12-5-2-3-6-7(4-5)10-11-8(6)9/h2-4H,1H3,(H,10,11)
• InChIKey: IKERFCDHWOPMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-methoxy-1H-indazole
• IUPAC Traditional name: 3-bromo-6-methoxy-1H-indazole
• Synonyms: 3-bromo-6-methoxy-1H-indazole

Database IDs

• CAS Number: 1134328-18-9

CALCULATED PROPERTIES

• Acid pKa: 11.285094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1129096
• LogD (pH = 7.4): 2.112856
• Log P: 2.112911
• Molar Refractivity: 51.0013 cm^3
• Polarizability: 19.981739 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%