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

• ChemBase ID: 117977
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12c(nn(c1OC)C)cc(cc2)C(=O)O
• Canonical SMILES: COc1n(C)nc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c1-12-9(15-2)7-4-3-6(10(13)14)5-8(7)11-12/h3-5H,1-2H3,(H,13,14)
• InChIKey: GMKIZCNHXPWDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11655600
• PubChem SID: 162090007
• PubChem CID: 33679765

CALCULATED PROPERTIES

• Acid pKa: 3.799911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3370619
• LogD (pH = 7.4): -1.8969817
• Log P: 1.3656356
• Molar Refractivity: 64.0123 cm^3
• Polarizability: 21.268238 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.39

Product Information

• Purity: 95+%