7-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-3-methyl-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 156882
• Molecular Formular: C15H14N2O4S
• Molecular Mass: 318.34766
• Monoisotopic Mass: 318.06742794
• SMILES: CC1c2cccc(c2C(=O)O1)Sc1nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)Sc1cccc2c1C(=O)OC2C
• InChI: InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3
• InChIKey: RRKHIAYNPVQKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-3-methyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 7-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]-3-methyl-3H-2-benzofuran-1-one
• Synonyms: 7-(4,6-Dimethoxypyrimin-2-ylthio)-3-methylisobenzofuran-1(3H)-one; Pyriftalid; 7-(4,6-二甲氧基嘧啶-2-基硫基)-3-甲基异苯并呋喃-1(3H)-酮; 环酯草醚

Database IDs

• CAS Number: 135186-78-6
• MDL Number: MFCD06201843
• PubChem SID: 162251019
• PubChem CID: 9948894

CALCULATED PROPERTIES

• Acid pKa: 15.199816
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7621179
• LogD (pH = 7.4): 3.7621226
• Log P: 3.7621229
• Molar Refractivity: 83.9045 cm^3
• Polarizability: 31.809425 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H14N2O4S

DETAILS

Sigma Aldrich - 33694

Legal Information
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