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

• ChemBase ID: 15148
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c12c(n[nH]c1C(=O)O)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)O
• InChI: InChI=1S/C9H12N2O2/c1-5-2-3-7-6(4-5)8(9(12)13)11-10-7/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
• InChIKey: TYDZWBIBMZLMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842972-14-9
• MDL Number: MFCD03834488; MFCD06011086
• PubChem SID: 160978455
• PubChem CID: 655114

CALCULATED PROPERTIES

• Acid pKa: 3.1587791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48622224
• LogD (pH = 7.4): -1.8951775
• Log P: 1.4682031
• Molar Refractivity: 48.4861 cm^3
• Polarizability: 17.842524 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.507

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%