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

• ChemBase ID: 63151
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1cc2c(ccc(c2)C(=O)O)n1C
• Canonical SMILES: OC(=O)c1ccc2c(c1)cnn2C
• InChI: InChI=1S/C9H8N2O2/c1-11-8-3-2-6(9(12)13)4-7(8)5-10-11/h2-5H,1H3,(H,12,13)
• InChIKey: VWIWCHCBXWBREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indazole-5-carboxylic acid
• IUPAC Traditional name: 1-methylindazole-5-carboxylic acid
• Synonyms: 1-Methyl-indazole-5-carboxylic acid

Database IDs

• CAS Number: 1176754-31-6
• MDL Number: MFCD11901714
• PubChem SID: 162028890
• PubChem CID: 39103757

CALCULATED PROPERTIES

• Molar Refractivity: 58.5453 cm^3
• Polarizability: 18.723698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.953253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4770693
• LogD (pH = 7.4): -2.1078234
• Log P: 1.0775666

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%