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

• ChemBase ID: 235126
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: COC(=O)c1c(C)c2cnn(C)c2nc1CCl
• Canonical SMILES: COC(=O)c1c(CCl)nc2c(c1C)cnn2C
• InChI: InChI=1S/C11H12ClN3O2/c1-6-7-5-13-15(2)10(7)14-8(4-12)9(6)11(16)17-3/h5H,4H2,1-3H3
• InChIKey: BOJYFLKFZYBLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602401
• PubChem SID: 164291036
• PubChem CID: 71755442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7553675
• LogD (pH = 7.4): 1.7553855
• Log P: 1.7553858
• Molar Refractivity: 75.496 cm^3
• Polarizability: 24.748081 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%