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

• ChemBase ID: 63227
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: n1c(Cl)ncc2cn[nH]c12
• Canonical SMILES: Clc1nc2[nH]ncc2cn1
• InChI: InChI=1S/C5H3ClN4/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H,7,8,9,10)
• InChIKey: CZAPPYRAFCOFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23002-51-9
• MDL Number: MFCD10697157
• PubChem SID: 162028966
• PubChem CID: 52911254

CALCULATED PROPERTIES

• Acid pKa: 9.663179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64094895
• LogD (pH = 7.4): 0.6462344
• Log P: 0.64880973
• Molar Refractivity: 38.1886 cm^3
• Polarizability: 14.247699 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%