CAS 220757-74-4 4-Desmethoxy-4-chloro Omeprazole Sulfide (HCID 178488122)

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Basic information

CAS: 220757-74-4
Standard SMILES: COc1ccc2[nH]c(SCc3ncc(C)c(Cl)c3C)nc2c1
InChIKey: UPVARCHBWKDWRW-UHFFFAOYSA-N
Molecular formula: C16H16ClN3OS
Average molar mass: 333.8 g/mol
Monoisotopic mass: 333.070261

Names & identifiers

Preferred name: 4-Desmethoxy-4-chloro Omeprazole Sulfide
IUPAC: 2-[(4-chloro-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
English name: 4-Desmethoxy-4-chloro Omeprazole Sulfide
Molecular formula: C16H16ClN3OS
Molecular weight: 333.84

Names & synonyms

Omeprazole impurity QOmeprazole Impurity 57Omeprazole chloro sulfideEsomeprazole EP impurity Q4-chloro Omeprazole SulfideEsomeprazole Sodium Impurity 16Endoproteinase Lys-C (MS grade)5-Methoxy-2-[[(4-chloro-3,5-dimethy4-Desmethoxy-4-chloro Omeprazole Sulfide5-Methoxy-2-[[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulp

Database identifiers

CAS: 220757-74-4
PubChem CID: 9797740

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 76.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 375

Physicochemical properties

Melting point: 67 · 67-71°C
Boiling point: 536 · 536.0±60.0 °C(Predicted)
Density: 1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 9.8 · 9.80±0.10(Predicted)
form: Solid
color: White to Off-White
Major Application: pharmaceutical small molecule
InChI: 1S/C16H16ClN3OS/c1-9-7-18-14(10(2)15(9)17)8-22-16-19-12-5-4-11(21-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)
InChIKey: UPVARCHBWKDWRW-UHFFFAOYSA-N
SMILES: CC1=C(Cl)C(C)=C(CSC2=NC3=C(N2)C=C(OC)C=C3)N=C1
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
WGK Germany: 3 · WGK 3

Safety & regulation

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

UsesThese Reference Materials are suitable for use in several analytical applications including, but not limited to, method development for qualitative and quantitative analyses, daily calibration, and routine quality control testing.