4-bromo-7-methyl-1H-indazole-3-carboxylic acid

• ChemBase ID: 810544
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1(n[nH]c2c(ccc(c12)Br)C)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1c(Br)ccc2C
• InChI: InChI=1S/C9H7BrN2O2/c1-4-2-3-5(10)6-7(4)11-12-8(6)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
• InChIKey: UVWVWDCEUFZFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-methyl-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-7-methyl-1H-indazole-3-carboxylic acid
• Synonyms: 4-BROMO-7-METHYL-3-INDAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 887578-90-7

CALCULATED PROPERTIES

• Acid pKa: 3.1229413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27225316
• LogD (pH = 7.4): -0.83616716
• Log P: 2.6219149
• Molar Refractivity: 55.6213 cm^3
• Polarizability: 21.5997 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%