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

• ChemBase ID: 267377
• Molecular Formular: C6H5ClN4O
• Molecular Mass: 184.5831
• Monoisotopic Mass: 184.01518848
• SMILES: c12c(c(=O)[nH]c(n1)Cl)cnn2C
• Canonical SMILES: Clc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C6H5ClN4O/c1-11-4-3(2-8-11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12)
• InChIKey: ZEOTVBXCUMNWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817399
• PubChem SID: 164323287
• PubChem CID: 219737

CALCULATED PROPERTIES

• Acid pKa: 7.651305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29461348
• LogD (pH = 7.4): 0.13092788
• Log P: 0.29731828
• Molar Refractivity: 56.2596 cm^3
• Polarizability: 15.608286 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -0.481

Product Information

• Purity: 95%