Basic information
- CAS
875237-68-6- Standard SMILES
COC(=O)CCCCC1SCC2NC(=O)NC21- InChIKey
BHEWJAXNLVWPSC-UHFFFAOYSA-N- Molecular formula
- C11H18N2O3S
- Average molar mass
- 258.34 g/mol
- Monoisotopic mass
- 258.10381361
Names & identifiers
- Preferred name
- Methyl 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
- IUPAC
- methyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
- English name
- 5-(2-Oxo-hexahydro-thieno[3,4-d]iMidazol-6-yl)-pentanoic acid Methyl ester
- Molecular formula
- C11H18N2O3S
- Molecular weight
- 258.34
Names & synonyms
875237-68-6Methyl 5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid methyl estermethyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoateMLS000711359CHEMBL1897204SCHEMBL10047674DTXSID20345869BHEWJAXNLVWPSC-UHFFFAOYSA-NMETHYL 5-[(1S,2S,5R)-7-OXO-3-THIA-6,8-DIAZABICYCLO[3.3.0]OCT-2-YL]PENT ANOATEHMS1673O10HMS2628L03
Show more names
1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, methyl ester
AAA60816MFCD01076750AKOS000659873AKOS022172443BS-32960SMR000281126G10560AB00583011-06
Database identifiers
- CAS
875237-68-6- PubChem CID
- 607702
- DTXSID
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- Melting point
- 131 · 131-132 °C
- Boiling point
- 476.4 · 476.4±30.0 °C(Predicted)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 13.88 · 13.88±0.40(Predicted)
- 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
Suppliers5 total
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
苏州亚衍医药科技有限公司17715136450 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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