Basic information
- CAS
57237-97-5- Standard SMILES
O=S(Cc1ccccn1)c1nc2ccccc2[nH]1- InChIKey
HBDKFZNDMVLSHM-UHFFFAOYSA-N- Molecular formula
- C13H11N3OS
- Average molar mass
- 257.31 g/mol
- Monoisotopic mass
- 257.06228297
Overview
gastric acid secretion inhibitor
Names & identifiers
- Preferred name
- Timoprazole
- IUPAC
- 2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
- English name
- Timoprazole
- Molecular formula
- C13H11N3OS
- Molecular weight
- 257.31
Names & synonyms
Timoprazole57237-97-5TimoprazolumTimoprazol95H6S1X9CC2-((2-Pyridylmethyl)sulfinyl)benzimidazoleDTXSID40866622RefChem:190037DTXCID80814889Timoprazole [INN]2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazoleCHEMBL9861
Show more names
2-[(2-Pyridylmethyl)sulfinyl]-1H-benzimidazole1H-Benzimidazole, 2-[(2-pyridinylmethyl)sulfinyl]-
Timoprazole (INN)2-[(2-pyridinylmethyl)sulfinyl]-1h-benzimidazoleTimoprazol [INN-Spanish]Timoprazolum [INN-Latin]UNII-95H6S1X9CC2-[[(2-pyridinyl)methyl]sulfinyl]benzimidazole2-(2-pyridinylmethyl)sulfinyl]-1H-Benzimidazole,SCHEMBL464728
Database identifiers
- CAS
57237-97-5- PubChem CID
- 72171
- DTXSID
DTXSID40866622- ChEMBL
CHEMBL9861- UNII
- 95H6S1X9CC
- Nikkaji
- J11.738B
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 313
Experimental & physicochemical properties
LogP1.33
Physicochemical properties
- Melting point
- 162 · 162-164 °C(Solv: acetonitrile (75-05-8))
- Boiling point
- 540.3 · 540.3±52.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 3.12 · pKa 3.12 (Uncertain);8.82 (Uncertain)
- FDA UNII
- 95 H6S1X9CC · 95H6S1X9CC
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that inhibit H(+)-K(+)-EXCHANGING ATPASE. They are used as ANTI-ULCER AGENTS and sometimes in place of HISTAMINE H2 ANTAGONISTS for GASTROESOPHAGEAL REFLUX.
Suppliers3 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]
杭州陶瑞生物科技有限公司QQ1259737804 15268198094 · [email protected]
Related reactions
3 records
Compound notes
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