ethyl 4-chloro-1,3-dimethyl-1H-indazole-5-carboxylate

• ChemBase ID: 810638
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: c1(nn(c2ccc(c(c12)Cl)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C12H13ClN2O2/c1-4-17-12(16)8-5-6-9-10(11(8)13)7(2)14-15(9)3/h5-6H,4H2,1-3H3
• InChIKey: ASUBUXXZSYUESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-1,3-dimethyl-1H-indazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-1,3-dimethylindazole-5-carboxylate
• Synonyms: ETHYL-4-CHLORO-1,3-DIMETHYL-1H-INDAZOLE-5-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.51563
• LogD (pH = 7.4): 2.515683
• Log P: 2.5156834
• Molar Refractivity: 77.4593 cm^3
• Polarizability: 26.328403 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%