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

• ChemBase ID: 307564
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C9H12N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H2,1H3,(H,12,13)
• InChIKey: GRVDRWFCDKSVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 32286-99-0
• MDL Number: MFCD09901219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66075724
• LogD (pH = 7.4): -1.7925178
• Log P: 1.660887
• Molar Refractivity: 59.3593 cm^3
• Polarizability: 17.770123 Å^3
• Polar Surface Area: 55.12 Å^2