2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid

• ChemBase ID: 18109
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C9H12N2O2/c1-11-8(9(12)13)6-4-2-3-5-7(6)10-11/h2-5H2,1H3,(H,12,13)
• InChIKey: JPFHYMMFZMXFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 32287-00-6
• MDL Number: MFCD04092072
• PubChem SID: 160981416
• PubChem CID: 850411

CALCULATED PROPERTIES

• Acid pKa: 3.3507612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8536677
• LogD (pH = 7.4): -2.1156523
• Log P: 1.3048601
• Molar Refractivity: 59.1535 cm^3
• Polarizability: 17.766054 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%