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

• ChemBase ID: 261646
• Molecular Formular: C9H10ClN3
• Molecular Mass: 195.6488
• Monoisotopic Mass: 195.05632502
• SMILES: c12c(c(nn1C)C)cc(cn2)CCl
• Canonical SMILES: ClCc1cnc2c(c1)c(C)nn2C
• InChI: InChI=1S/C9H10ClN3/c1-6-8-3-7(4-10)5-11-9(8)13(2)12-6/h3,5H,4H2,1-2H3
• InChIKey: JMIHUWXMTNSEJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16039982
• PubChem SID: 164317556
• PubChem CID: 10512065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2882191
• LogD (pH = 7.4): 1.2883835
• Log P: 1.2883856
• Molar Refractivity: 63.5432 cm^3
• Polarizability: 20.264053 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%