Basic information
- CAS
5652-41-5- Standard SMILES
O=C(O)CCCCC1SCC2NC(=O)NC21- InChIKey
YBJHBAHKTGYVGT-UHFFFAOYSA-N- Molecular formula
- C10H16N2O3S
- Average molar mass
- 244.31 g/mol
- Monoisotopic mass
- 244.08816355
Overview
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid is a member of biotins.
Names & identifiers
- Preferred name
- 5-(2-oxo-hexahydro-1H-thieno(3,4-d)imidazolidin-4-yl)pentanoic acid
- IUPAC
- 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid
- English name
- biotin
- Molecular formula
- C10H16N2O3S
- Molecular weight
- 244.31
Names & synonyms
57378-70-85-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanoic acid5-(2-oxo-hexahydro-1H-thieno(3,4-d)imidazolidin-4-yl)pentanoic acidRefChem:529620840-986-75-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic aciddl-Biotin5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acidMLS00073671122879-79-45-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid22377-59-9
Show more names
1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-
1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, [3as-(3a.alpha.,4.beta.,6a.alpha.)]-SMR000135188SR-01000665783EthylphenylethanolNCGC00094984-04D-Biotin,Vitamin HBiotin - USP CRSSpectrum_000225
Database identifiers
- CAS
5652-41-5、57378-70-8、58-85-5- PubChem CID
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 298
Experimental & physicochemical properties
DrugsPharmaceuticals
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Boiling point
- 573.6 · 573.6±35.0 °C(Predicted)
- Density
- 1.267 · 1.267±0.06 g/cm3(Predicted)
- pka
- 4.74 · 4.74±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers3 total
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Additional notes
DefinitionChEBI: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid is a member of biotins.
Related reactions
7 records
Compound notes
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