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

• ChemBase ID: 244562
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C9H12N2O2/c1-13-9(12)8-6-4-2-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
• InChIKey: FCGHXNFPSZTBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16620163
• PubChem SID: 164300472
• PubChem CID: 12491542

CALCULATED PROPERTIES

• Acid pKa: 13.738405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.683104
• LogD (pH = 7.4): 1.6831048
• Log P: 1.683105
• Molar Refractivity: 48.9124 cm^3
• Polarizability: 18.088923 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.73

Product Information

• Purity: 95%