2-{4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethan-1-ol

• ChemBase ID: 267540
• Molecular Formular: C7H7ClN4O
• Molecular Mass: 198.60968
• Monoisotopic Mass: 198.03083854
• SMILES: c12c(n(nc1)CCO)ncnc2Cl
• Canonical SMILES: OCCn1ncc2c1ncnc2Cl
• InChI: InChI=1S/C7H7ClN4O/c8-6-5-3-11-12(1-2-13)7(5)10-4-9-6/h3-4,13H,1-2H2
• InChIKey: CKGXWXQNFGKLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-chloropyrazolo[3,4-d]pyrimidin-1-yl}ethanol
• Synonyms: 2-{4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD12022632
• PubChem SID: 164323450
• PubChem CID: 15269873

CALCULATED PROPERTIES

• Acid pKa: 15.377637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.007387296
• LogD (pH = 7.4): -0.002013667
• Log P: -0.0019447097
• Molar Refractivity: 60.0644 cm^3
• Polarizability: 18.449722 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.438

Product Information

• Purity: 95%