4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 14538
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12)
• InChIKey: LWXNHFZBFJMHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid; 4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid; 4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
• Synonyms: 4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid; 4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 714255-28-4; 6076-13-7
• MDL Number: MFCD02939914
• PubChem SID: 160977845
• PubChem CID: 648852

CALCULATED PROPERTIES

• Acid pKa: 3.1590366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7718563
• LogD (pH = 7.4): -2.1817386
• Log P: 1.181184
• Molar Refractivity: 43.9375 cm^3
• Polarizability: 16.016872 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C; 250 °C
• Partition Coefficient: 1.149
• Hydrophobicity(logP): 1.649

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%