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

• ChemBase ID: 235123
• Molecular Formular: C9H9Cl2N3
• Molecular Mass: 230.09386
• Monoisotopic Mass: 229.01735266
• SMILES: Cc1c(Cl)c(CCl)nc2n(C)ncc12
• Canonical SMILES: ClCc1nc2n(C)ncc2c(c1Cl)C
• InChI: InChI=1S/C9H9Cl2N3/c1-5-6-4-12-14(2)9(6)13-7(3-10)8(5)11/h4H,3H2,1-2H3
• InChIKey: KEPMMYJCESLRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602398
• PubChem SID: 164291033
• PubChem CID: 71755439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3559368
• LogD (pH = 7.4): 2.3559532
• Log P: 2.3559535
• Molar Refractivity: 68.2755 cm^3
• Polarizability: 22.186312 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%