ethyl 6-(chloromethyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 235125
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: CCOC(=O)c1c(C)c2cnn(C)c2nc1CCl
• Canonical SMILES: CCOC(=O)c1c(CCl)nc2c(c1C)cnn2C
• InChI: InChI=1S/C12H14ClN3O2/c1-4-18-12(17)10-7(2)8-6-14-16(3)11(8)15-9(10)5-13/h6H,4-5H2,1-3H3
• InChIKey: RSYXTKQEHZVXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(chloromethyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: ethyl 6-(chloromethyl)-1,4-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• Synonyms: ethyl 6-(chloromethyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Database IDs

• MDL Number: MFCD21602400
• PubChem SID: 164291035
• PubChem CID: 71755441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1121755
• LogD (pH = 7.4): 2.1121933
• Log P: 2.1121936
• Molar Refractivity: 80.2446 cm^3
• Polarizability: 26.578081 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.169

Product Information

• Purity: 95%