5-fluoro-1-methyl-1H-indazole-3-carboxylic acid

• ChemBase ID: 293367
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: O=C(c1nn(C)c2c1cc(F)cc2)O
• Canonical SMILES: Cn1nc(c2c1ccc(c2)F)C(=O)O
• InChI: InChI=1S/C9H7FN2O2/c1-12-7-3-2-5(10)4-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: MZEJUCPSOXTCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1-methylindazole-3-carboxylic acid
• Synonyms: 5-Fluoro-1-methyl-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 886368-88-3
• MDL Number: MFCD06739130
• PubChem SID: 180678898
• PubChem CID: 45789800

CALCULATED PROPERTIES

• Acid pKa: 3.1369598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73033327
• LogD (pH = 7.4): -1.8497989
• Log P: 1.6061189
• Molar Refractivity: 58.3897 cm^3
• Polarizability: 18.452415 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%