6-chloro-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 267378
• Molecular Formular: C6H7ClN4
• Molecular Mass: 170.59958
• Monoisotopic Mass: 170.03592392
• SMILES: N1=C(NCc2c1n(nc2)C)Cl
• Canonical SMILES: Cn1ncc2c1N=C(Cl)NC2
• InChI: InChI=1S/C6H7ClN4/c1-11-5-4(3-9-11)2-8-6(7)10-5/h3H,2H2,1H3,(H,8,10)
• InChIKey: VNXXECBMUOPFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 6-chloro-1-methyl-4H,5H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 6-chloro-1-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD16620046
• PubChem SID: 164323288
• PubChem CID: 14668945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5652528
• LogD (pH = 7.4): 0.5433153
• Log P: 0.6413514
• Molar Refractivity: 55.5325 cm^3
• Polarizability: 15.6285925 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%