4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid

• ChemBase ID: 286200
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c12C(C(=O)O)CCCc1[nH]nc2
• Canonical SMILES: OC(=O)C1CCCc2c1cn[nH]2
• InChI: InChI=1S/C8H10N2O2/c11-8(12)5-2-1-3-7-6(5)4-9-10-7/h4-5H,1-3H2,(H,9,10)(H,11,12)
• InChIKey: QCTOLZCFRFGINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
• Synonyms: 4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22370010
• PubChem SID: 180671731
• PubChem CID: 71695302

CALCULATED PROPERTIES

• Acid pKa: 3.9066253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91444147
• LogD (pH = 7.4): -2.5100176
• Log P: 0.5642443
• Molar Refractivity: 43.499 cm^3
• Polarizability: 16.10328 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.256

Product Information

• Purity: 95%