4-bromo-6-methyl-1H-indazole

• ChemBase ID: 88180
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: [nH]1c2cc(cc(c2cn1)Br)C
• Canonical SMILES: Cc1cc(Br)c2c(c1)[nH]nc2
• InChI: InChI=1S/C8H7BrN2/c1-5-2-7(9)6-4-10-11-8(6)3-5/h2-4H,1H3,(H,10,11)
• InChIKey: WVLOLHQWIPXVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methyl-1H-indazole
• IUPAC Traditional name: 4-bromo-6-methyl-1H-indazole
• Synonyms: 4-Bromo-6-methyl-1H-indazole

Database IDs

• CAS Number: 885521-94-8
• MDL Number: MFCD07781508
• PubChem SID: 162075203
• PubChem CID: 24728801

CALCULATED PROPERTIES

• Acid pKa: 13.544603
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5784664
• LogD (pH = 7.4): 2.5784812
• Log P: 2.5784817
• Molar Refractivity: 48.7371 cm^3
• Polarizability: 19.116816 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold