3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 299910
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: Cn1cnc2ccsc2c1=O
• Canonical SMILES: Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C7H6N2OS/c1-9-4-8-5-2-3-11-6(5)7(9)10/h2-4H,1H3
• InChIKey: XISFZWUMMBCVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-methylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-Methylthieno[4,5-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD22682925
• PubChem SID: 180685441
• PubChem CID: 58844999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86074656
• LogD (pH = 7.4): 0.86129224
• Log P: 0.8612992
• Molar Refractivity: 44.686 cm^3
• Polarizability: 15.562227 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%