Basic information
- CAS
60562-11-0- Standard SMILES
COC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21- InChIKey
BHEWJAXNLVWPSC-NRPADANISA-N- Molecular formula
- C11H18N2O3S
- Average molar mass
- 258.34 g/mol
- Monoisotopic mass
- 258.10381361
Names & identifiers
- Preferred name
- Biotin methyl ester
- IUPAC
- methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
- English name
- methyl 5-[(1S,2S,5R)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pent anoate
- Molecular formula
- C11H18N2O3S
- Molecular weight
- 258.34
Names & synonyms
Biotin methyl ester608-16-2H3S7E3P0H6RefChem:119870Biotinmethylester(+)-biotin methyl esterD-(+)-Biotin methyl esterd-biotin methyl esterMFCD27578197methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoateUNII-H3S7E3P0H6methyl 5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoate
Show more names
Biotin-COOMerel-Biotin methyl esterMethyl 5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoateMethyl 5-((3aR,4R,6aS)-rel-2-oxohexahydro-1H-thieno[3,4-d]iMidazol-4-yl)pentanoate(3aR,4R,6aS)-rel-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid methyl ester1H-Thieno[3,4-d]imidazole-4-pentanoicacid, hexahydro-2-oxo-, methyl ester, (3aR,4R,6aS)-rel-1H-Thieno(3,4-D)imidazole-4-pentanoic acid, hexahydro-2-oxo-, methyl ester, (3aalpha,4beta,6aalpha)-(+-)-
NCGC00142566-01CS-0160775E75764methyl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoatemethyl 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoateMETHYL 5-[(3AS,4S,6AR)-2-OXO-HEXAHYDROTHIENO[3,4-D]IMIDAZOLIDIN-4-YL]PENTANOATEMETHYL 5-[(1S,2S,5R)-7-OXO-3-THIA-6,8-DIAZABICYCLO[3.3.0]OCT-2-YL]PENT ANOATE1H-THIENO(3,4-D)IMIDAZOLE-4-PENTANOIC ACID, HEXAHYDRO-2-OXO-, METHYL ESTER, (3AS-(3A.ALPHA.,4.BETA.,6A.ALPHA.))-
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
- 127 · 127-129 °C
- Boiling point
- 476.4 · 476.4±30.0 °C(Predicted)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- pka
- 13.88 · 13.88±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330
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
- Precautionary statements
- P264-P270-P301+P312-P330
Chemistry & industry
Applications
Usesrel-Biotin methyl ester is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Suppliers35 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
赫利森（厦门）生物科技有限公司0592-5667290 18649641090 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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