chempirical

Pantoprazole sodium sesquihydrate

C16H16F2N3NaO5SCAS 164579-32-2423.37 g/mol

Open in Covalent MOL file
ONSONOFFNHOHO−Na+
Alkyl halideEtherSulfoxide

Properties

Molecular formula
C16H16F2N3NaO5S
Molar mass
423.37 g/mol
Exact mass
423.0676 Da
logP
1.68Crippen estimate
Polar surface area
117.8 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
7

Identifiers

CAS number
164579-32-2
SMILES
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.[OH-].[Na+]
InChIKey
RJRBTVMZZGMTQI-UHFFFAOYSA-N
InChI
InChI=1S/C16H15F2N3O4S.Na.H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h3-7,15H,8H2,1-2H3,(H,20,21);;1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt, hydrate (2:2:3)
  • Pantosec
  • Pantodac
  • 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt, hydrate (2:3)
  • Pantoprazole sodium hydrate
  • PAN
  • PANTOCIP
  • PANTOP
  • Allpan

Work with Pantoprazole sodium sesquihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(-)-Omeprazole119141-88-752 % similar (+)-Omeprazole119141-89-852 % similar 2-[[(4-Chloro-3-methoxy-2-pyridinyl)methyl]thio]-6-(difluoromethoxy)-1H-benzimidazole368890-20-450 % similar (+)-Lansoprazole138530-94-640 % similar 2-(Chloromethyl)-3,4-dimethoxypyridine169905-10-632 % similar 2-Mercapto-5-methoxybenzimidazole37052-78-131 % similar 2-(Chloromethyl)-3,4-dimethoxypyridine hydrochloride72830-09-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook