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

• ChemBase ID: 61865
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: n1c2c(c(nc1N)Cl)cn[nH]2
• Canonical SMILES: Nc1nc(Cl)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H4ClN5/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H3,7,8,9,10,11)
• InChIKey: ASKOHPBJRRSUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100644-65-3
• MDL Number: MFCD20502514; MFCD08059805
• PubChem SID: 162027604
• PubChem CID: 11789625

CALCULATED PROPERTIES

• Acid pKa: 8.710567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41406658
• LogD (pH = 7.4): 0.3941173
• Log P: 0.4143413
• Molar Refractivity: 43.2025 cm^3
• Polarizability: 15.362457 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 (dec) °C; 210°C(dec)

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%