4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 53143
• Molecular Formular: C5H2Cl2N4
• Molecular Mass: 189.00218
• Monoisotopic Mass: 187.96565144
• SMILES: n1c(nc2c(c1Cl)cn[nH]2)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H2Cl2N4/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H,8,9,10,11)
• InChIKey: CTYPROOLWJDUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
• Synonyms: 4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine; 4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine; 4,6-Dichloropyrazolo[3,4-d]pyrimidine

Database IDs

• CAS Number: 42754-96-1
• MDL Number: MFCD09835493
• PubChem SID: 162057906
• PubChem CID: 12066449

CALCULATED PROPERTIES

• Acid pKa: 8.660043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4727302
• LogD (pH = 7.4): 1.4503818
• Log P: 1.4730316
• Molar Refractivity: 44.0547 cm^3
• Polarizability: 16.27962 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.446

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%