6-chloro-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 266450
• Molecular Formular: C5H3ClN4O
• Molecular Mass: 170.55652
• Monoisotopic Mass: 169.99953842
• SMILES: n1c2c(c(=O)[nH]c1Cl)cn[nH]2
• Canonical SMILES: Clc1[nH]c(=O)c2c(n1)[nH]nc2
• InChI: InChI=1S/C5H3ClN4O/c6-5-8-3-2(1-7-10-3)4(11)9-5/h1H,(H2,7,8,9,10,11)
• InChIKey: IHMWOTGINGMVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12828341
• PubChem SID: 164322360
• PubChem CID: 222237

CALCULATED PROPERTIES

• Acid pKa: 7.6283636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17076916
• LogD (pH = 7.4): -0.003593775
• Log P: 0.17364223
• Molar Refractivity: 41.0436 cm^3
• Polarizability: 13.879154 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%