5-chloro-1H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 292878
• Molecular Formular: C6H3ClN2OS
• Molecular Mass: 186.61882
• Monoisotopic Mass: 185.96546141
• SMILES: O=c1c2c(Cl)csc2[nH]cn1
• Canonical SMILES: Clc1csc2c1c(=O)nc[nH]2
• InChI: InChI=1S/C6H3ClN2OS/c7-3-1-11-6-4(3)5(10)8-2-9-6/h1-2H,(H,8,9,10)
• InChIKey: DTMRVPCIHOZJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-chloro-1H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-Chlorothieno[2,3-d]pyrimidin-4(1H)-one

Database IDs

• CAS Number: 137240-12-1
• PubChem SID: 180678409
• PubChem CID: 15745771

CALCULATED PROPERTIES

• Acid pKa: 9.15194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7927432
• LogD (pH = 7.4): 1.7855968
• Log P: 1.7928352
• Molar Refractivity: 43.5365 cm^3
• Polarizability: 15.919549 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%