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

• ChemBase ID: 282758
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c12c(cn[nH]1)CCC(C(=O)O)C2
• Canonical SMILES: OC(=O)C1CCc2c(C1)[nH]nc2
• InChI: InChI=1S/C8H10N2O2/c11-8(12)5-1-2-6-4-9-10-7(6)3-5/h4-5H,1-3H2,(H,9,10)(H,11,12)
• InChIKey: VMJCCYRJNABUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731098
• PubChem SID: 180668289
• PubChem CID: 56807087

CALCULATED PROPERTIES

• Acid pKa: 3.937294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8649334
• LogD (pH = 7.4): -2.483721
• Log P: 0.7165222
• Molar Refractivity: 43.499 cm^3
• Polarizability: 16.177925 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%