5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase ID: 258381
• Molecular Formular: C8H5ClN4O
• Molecular Mass: 208.6045
• Monoisotopic Mass: 208.01518848
• SMILES: n12c(c(cn2)C#N)nc(cc1O)CCl
• Canonical SMILES: ClCc1cc(O)n2c(n1)c(C#N)cn2
• InChI: InChI=1S/C8H5ClN4O/c9-2-6-1-7(14)13-8(12-6)5(3-10)4-11-13/h1,4,14H,2H2
• InChIKey: GGGKKYPWHRNBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile
• Synonyms: 5-(chloromethyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile

Database IDs

• MDL Number: MFCD01451972
• PubChem SID: 164314291
• PubChem CID: 687424

CALCULATED PROPERTIES

• Acid pKa: 6.4306192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9161799
• LogD (pH = 7.4): 0.012785063
• Log P: 0.9635085
• Molar Refractivity: 60.0741 cm^3
• Polarizability: 18.619574 Å^3
• Polar Surface Area: 74.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 369 - 371°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%