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

• ChemBase ID: 272905
• Molecular Formular: C8H7ClN4O2
• Molecular Mass: 226.61978
• Monoisotopic Mass: 226.02575316
• SMILES: n1(c2c(cn1)c(ncn2)Cl)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1ncc2c1ncnc2Cl
• InChI: InChI=1S/C8H7ClN4O2/c1-15-6(14)3-13-8-5(2-12-13)7(9)10-4-11-8/h2,4H,3H2,1H3
• InChIKey: DXGYHPGWRMBPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483210
• PubChem SID: 164328815
• PubChem CID: 52908216

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30707753
• LogD (pH = 7.4): 0.3119719
• Log P: 0.31203467
• Molar Refractivity: 64.6258 cm^3
• Polarizability: 20.560322 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%