6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 298075
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: Cc1c(c2c(=O)[nH]cnc2s1)c1ccccc1
• Canonical SMILES: Cc1sc2c(c1c1ccccc1)c(=O)[nH]cn2
• InChI: InChI=1S/C13H10N2OS/c1-8-10(9-5-3-2-4-6-9)11-12(16)14-7-15-13(11)17-8/h2-7H,1H3,(H,14,15,16)
• InChIKey: RKCANXOFEMKLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-Methyl-5-phenylthieno[2,3-d]pyrimidin-4-one; 6-甲基-5-苯基噻唑[2,3-d]嘧啶-4-酮

Database IDs

• MDL Number: MFCD16658872
• PubChem SID: 180683606
• PubChem CID: 706022

CALCULATED PROPERTIES

• Acid pKa: 9.772786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9641254
• LogD (pH = 7.4): 2.9626515
• Log P: 2.9642658
• Molar Refractivity: 69.3576 cm^3
• Polarizability: 26.363785 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%