ethyl 5-methyl-1H-indazole-3-carboxylate

• ChemBase ID: 799715
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(n[nH]c2ccc(cc12)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)10-8-6-7(2)4-5-9(8)12-13-10/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: ANFMPWOIOOOXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1H-indazole-3-carboxylate
• Synonyms: Ethyl 5-methyl-1H-indazole-3-carboxylate; 5-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1908/1/6

CALCULATED PROPERTIES

• Acid pKa: 9.651852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3558345
• LogD (pH = 7.4): 2.3534987
• Log P: 2.3558643
• Molar Refractivity: 57.5162 cm^3
• Polarizability: 22.680443 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%