2-{[6-Oxo-1-phenyl-4-(trifluoromethyl)-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetic acid

HCID 178653136

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Basic information

CAS: 685109-28-8
Standard SMILES: O=C(O)CSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1
InChIKey: DAJKMLLUNJAJKW-UHFFFAOYSA-N
Molecular formula: C13H9F3N2O3S
Average molar mass: 330.28 g/mol
Monoisotopic mass: 330.02859781

Names & identifiers

Preferred name: 2-{[6-Oxo-1-phenyl-4-(trifluoromethyl)-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetic acid
IUPAC: 2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
English name: 2-([6-OXO-1-PHENYL-4-(TRIFLUOROMETHYL)-1,6-DIHYDRO-2-PYRIMIDINYL]SULFANYL)ACETIC ACID
Molecular formula: C13H9F3N2O3S
Molecular weight: 330.28

Names & synonyms

685109-28-82-{[6-oxo-1-phenyl-4-(trifluoromethyl)-1,6-dihydro-2-pyrimidinyl]sulfanyl}acetic acid2-[6-oxo-1-phenyl-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid2-{[6-oxo-1-phenyl-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetic acidKS-00001YU9SMR000168868MLS000549285C13H9F3N2O3SCHEMBL1341627HMS2371O13MFCD03617628AKOS005099020

Show more names

Acetic acid, 2-[[1,6-dihydro-6-oxo-1-phenyl-4-(trifluoromethyl)-2-pyrimidinyl]thio]-2-([6-OXO-1-PHENYL-4-(TRIFLUOROMETHYL)-1,6-DIHYDRO-2-PYRIMIDINYL]SULFANYL)ACETIC ACID

6T-02022-{[6-oxo-1-phenyl-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl]sulfanyl}aceticacid

Database identifiers

CAS: 685109-28-8

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 95.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 525

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Suppliers1 total

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

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