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

• ChemBase ID: 276981
• Molecular Formular: C8H7BrN2OS
• Molecular Mass: 259.12298
• Monoisotopic Mass: 257.94624585
• SMILES: c12c(=O)n(cnc1ccs2)CCBr
• Canonical SMILES: BrCCn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C8H7BrN2OS/c9-2-3-11-5-10-6-1-4-13-7(6)8(11)12/h1,4-5H,2-3H2
• InChIKey: NGDXXMRUGRVYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11642724
• PubChem SID: 164332891
• PubChem CID: 43345690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7110225
• LogD (pH = 7.4): 1.7112811
• Log P: 1.7112843
• Molar Refractivity: 57.0128 cm^3
• Polarizability: 20.28554 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%