Basic information
- CAS
156601-79-5- Standard SMILES
COc1ccnc2c1CCCC[C@H]2[S@](=O)c1nc2ccccc2[nH]1- InChIKey
JWMQOWBYKLZSPY-GYCJOSAFSA-N- Molecular formula
- C18H19N3O2S
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.11979803
Names & identifiers
- Preferred name
- Nepaprazole
- IUPAC
- (9R)-9-[(S)-1H-benzimidazol-2-ylsulfinyl]-4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
- English name
- Nepaprazole
- Molecular formula
- C18H19N3O2S
- Molecular weight
- 341.43
Names & synonyms
NepaprazoleNepaprazole [INN]UNII-UZT71BQ5OOUZT71BQ5OO156601-79-5DTXCID3031442nepaprazolumRefChem:165448(+-)-(9RS)-9-((SR)-2-BENZIMIDAZOLYLSULFINYL)(-6,7,8,9-TETRAHYDRO-4-METHOXY-5H-CYCLOHEPTA(B)PYRIDINEDTXSID2057653nepaprazol(9R)-9-[(S)-1H-Benzimidazol-2-ylsulfinyl]-4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
Show more names
5H-Cyclohepta[b]pyridine, 9-[(R)-1H-benzimidazol-2-ylsulfinyl]-6,7,8,9-tetrahydro-4-methoxy-, (9S)-rel-
(+-)-(9R*)-9-((SS*)-2-Benzimidazolylsulfinyl)-6,7,8,9-tetrahydro-4-methoxy-5H-cyclohepta(b)pyridine(- )-(9R*)-9-((SS*)-2-Benzimidazolylsulfinyl)-6,7,8,9-tetrahydro-4-methoxy-5H-cyclohepta(b)pyridine.SCHEMBL636561Q27291349(+/-)-(9RS)-9-((SR)-2-BENZIMIDAZOLYLSULFINYL)(-6,7,8,9-TETRAHYDRO-4-METHOXY-5H-CYCLOHEPTA(B)PYRIDINE
Database identifiers
- CAS
156601-79-5- PubChem CID
- 10428792
- ChEMBL
CHEMBL2107217- UNII
- UZT71BQ5OO
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 464
Physicochemical properties
- Boiling point
- 626.4 · 626.4±65.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 9.58 · 9.58±0.10(Predicted)
- FDA UNII
- 71 BQ5OO · UZT71BQ5OO
Chemistry & industry
Applications
UsesNepaprazole is a benzimidazole derivative that was discovered to be more potent than Omeprazole (O635000) in proton pump inhibition and antisecretory activity.
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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