3-{4-chloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl}propanenitrile

• ChemBase ID: 267541
• Molecular Formular: C8H6ClN5
• Molecular Mass: 207.61974
• Monoisotopic Mass: 207.0311729
• SMILES: c12c(n(nc1)CCC#N)ncnc2Cl
• Canonical SMILES: Clc1ncnc2c1cnn2CCC#N
• InChI: InChI=1S/C8H6ClN5/c9-7-6-4-13-14(3-1-2-10)8(6)12-5-11-7/h4-5H,1,3H2
• InChIKey: JKGAHXLJDMNGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11651118
• PubChem SID: 164323451
• PubChem CID: 43364171

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45557493
• LogD (pH = 7.4): 0.46103218
• Log P: 0.46110222
• Molar Refractivity: 63.5354 cm^3
• Polarizability: 19.572372 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): -0.153

Product Information

• Purity: 95%