≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Bisbentiamine is a vitamin B1 disulfide derivative that has been shown to have high bioavailability invitro. It is easily digested by cells into vitamin B1.
| Pubchem Sid | 488194206 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488194206 |
| 정식 스마일 | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SSC(=C(C)N(CC3=CN=C(N=C3N)C)C=O)CCOC(=O)C4=CC=CC=C4)C |
| IUPAC Name | [(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate |
| InChIKey | IWXAZSAGYJHXPX-BCEWYCLDSA-N |
| INCHI | 1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+ |
| 이성체 SMILES | CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCOC(=O)C3=CC=CC=C3)\CCOC(=O)C4=CC=CC=C4)/C)C=O |
| 분자량 | 770.92 |
| Beilstein | 741598 |
| Reaxy-Rn | 741598 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741598&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| 분류 | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Organic disulfides Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoate ester - Benzoyl - Aminopyrimidine - Dicarboxylic acid or derivatives - Imidolactam - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Organic disulfide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Aromatic heteromonocyclic compound |
| 설명 | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | 날짜 | 항목 |
|---|---|---|---|
 C2318970 | Certificate of Analysis | Jan 26, 2026 | B338489 |
| C2318966 | Certificate of Analysis | Jan 26, 2026 | B338489 |
| C2318964 | Certificate of Analysis | Jan 26, 2026 | B338489 |
| C2318962 | Certificate of Analysis | Jan 26, 2026 | B338489 |
| C2318960 | Certificate of Analysis | Jan 26, 2026 | B338489 |
| C2318972 | Certificate of Analysis | Nov 03, 2022 | B338489 |
| C2505224 | Certificate of Analysis | Nov 03, 2022 | B338489 |
| 감도 | Hygroscopic |
|---|---|
| 녹는점(°C) | 140-145° C |
| 분자량 | 770.900 g/mol |
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 19 |
| Exact Mass | 770.267 Da |
| Monoisotopic Mass | 770.267 Da |
| Topological Polar Surface Area | 247.000 Ų |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Complexity | 1200.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 2 |
| Covalently-Bonded Unit Count | 1 |
