2-(chloromethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 37496
• Molecular Formular: C7H5ClN2OS
• Molecular Mass: 200.6454
• Monoisotopic Mass: 199.98111147
• SMILES: c1cc2c(s1)c(=O)[nH]c(n2)CCl
• Canonical SMILES: ClCc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C7H5ClN2OS/c8-3-5-9-4-1-2-12-6(4)7(11)10-5/h1-2H,3H2,(H,9,10,11)
• InChIKey: OYXDNHXAYQNSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-(Chloromethyl)thieno[3,2-d]pyrimidin-4(3H)-one; 2-Chloromethyl-3H-thieno[3,2-d]pyrimidin-4-one

Database IDs

• CAS Number: 147005-91-2
• MDL Number: MFCD04621454
• PubChem SID: 161000803
• PubChem CID: 2393461

CALCULATED PROPERTIES

• Acid pKa: 8.966409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2235157
• LogD (pH = 7.4): 1.2134187
• Log P: 1.2236657
• Molar Refractivity: 49.033 cm^3
• Polarizability: 17.475178 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 193°C
• Hydrophobicity(logP): 0.686

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%