6-bromo-2-methyl-2H-indazole-3-carboxylic acid

• ChemBase ID: 117993
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(n(nc2c1ccc(c2)Br)C)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)nn(c2C(=O)O)C
• InChI: InChI=1S/C9H7BrN2O2/c1-12-8(9(13)14)6-3-2-5(10)4-7(6)11-12/h2-4H,1H3,(H,13,14)
• InChIKey: QNIIYXJKTORVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-methylindazole-3-carboxylic acid
• Synonyms: 6-bromo-2-methyl-2H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 1021859-33-5
• MDL Number: MFCD11655613
• PubChem SID: 162098607
• PubChem CID: 44116823

CALCULATED PROPERTIES

• Acid pKa: 3.2285514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12838697
• LogD (pH = 7.4): -1.3176556
• Log P: 2.1227696
• Molar Refractivity: 65.7961 cm^3
• Polarizability: 21.599257 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.788

Product Information

• Purity: 95+%