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

• ChemBase ID: 282757
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c12c(cn[nH]1)CCC(C(=O)OC)C2
• Canonical SMILES: COC(=O)C1CCc2c(C1)[nH]nc2
• InChI: InChI=1S/C9H12N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h5-6H,2-4H2,1H3,(H,10,11)
• InChIKey: VCXZEBSPOSHKAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501936
• PubChem SID: 180668288
• PubChem CID: 54595497

CALCULATED PROPERTIES

• Acid pKa: 13.995422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86229944
• LogD (pH = 7.4): 0.86241466
• Log P: 0.86241627
• Molar Refractivity: 48.2681 cm^3
• Polarizability: 18.24868 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%