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

• ChemBase ID: 246077
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: n1c2c(c(nc1Cl)N)cn[nH]2
• Canonical SMILES: Clc1nc(N)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H4ClN5/c6-5-9-3(7)2-1-8-11-4(2)10-5/h1H,(H3,7,8,9,10,11)
• InChIKey: BRZGPZOZVWMCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11053510
• PubChem SID: 164301987
• PubChem CID: 223686

CALCULATED PROPERTIES

• Acid pKa: 8.926429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41416895
• LogD (pH = 7.4): 0.40192133
• Log P: 0.4143413
• Molar Refractivity: 43.2025 cm^3
• Polarizability: 15.409308 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.725

Product Information

• Purity: 95%