6-bromo-1-methyl-1H-indazole-3-carboxylic acid

• ChemBase ID: 63155
• Molecular Formular: C9H7BrN2O2
• Molecular Mass: 255.06808
• Monoisotopic Mass: 253.96908947
• SMILES: c1c(Br)cc2c(c(C(=O)O)nn2C)c1
• Canonical SMILES: Brc1ccc2c(c1)n(C)nc2C(=O)O
• InChI: InChI=1S/C9H7BrN2O2/c1-12-7-4-5(10)2-3-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: OPJAPPYKVWTEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-methyl-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-1-methylindazole-3-carboxylic acid
• Synonyms: 6-Bromo-1-methyl-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 1021859-29-9
• MDL Number: MFCD15071436
• PubChem SID: 162028894
• PubChem CID: 66521730

CALCULATED PROPERTIES

• Acid pKa: 3.117313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12253019
• LogD (pH = 7.4): -1.2267454
• Log P: 2.2321696
• Molar Refractivity: 65.7961 cm^3
• Polarizability: 21.593962 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%