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

• ChemBase ID: 810640
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(nn(c2ccc(c(c12)N)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1N)c(C)nn2C
• InChI: InChI=1S/C12H15N3O2/c1-4-17-12(16)8-5-6-9-10(11(8)13)7(2)14-15(9)3/h5-6H,4,13H2,1-3H3
• InChIKey: IUBNWUYXOSHHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 16.592007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7321869
• LogD (pH = 7.4): 1.7327063
• Log P: 1.7327129
• Molar Refractivity: 77.3549 cm^3
• Polarizability: 25.558043 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%