2-(5-chlorothiophen-2-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 239192
• Molecular Formular: C11H9ClN2OS
• Molecular Mass: 252.71996
• Monoisotopic Mass: 252.0124116
• SMILES: c1([nH]c(=O)c2c(n1)CCC2)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C11H9ClN2OS/c12-9-5-4-8(16-9)10-13-7-3-1-2-6(7)11(15)14-10/h4-5H,1-3H2,(H,13,14,15)
• InChIKey: WERRMRZADWOONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 2-(5-chlorothiophen-2-yl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD14653770
• PubChem SID: 164295102
• PubChem CID: 61382424

CALCULATED PROPERTIES

• Acid pKa: 10.86836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6844304
• LogD (pH = 7.4): 2.6843014
• Log P: 2.6844323
• Molar Refractivity: 63.7728 cm^3
• Polarizability: 24.097813 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%