Introduction：Basic information about CAS 299-88-7|Dibenzoyl Thiamine, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Dibenzoyl Thiamine |
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| CAS Number | 299-88-7 | Molecular Weight | 490.57400 |
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| Density | 1.291g/cm3 | Boiling Point | 718.2ºC at 760mmHg |
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| Molecular Formula | C26H26N4O4S | Melting Point | 173ºC |
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| MSDS | USA | Flash Point | 388.1ºC |
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Names
| Name | [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate |
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| Synonym | More Synonyms |
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Dibenzoyl Thiamine BiologicalActivity
| Description | Dibenzoyl Thiamine (Bentiamine), a derivative of thiamine, is rapidly absorbed into the body and converted to thiamine. |
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| Related Catalog | Signaling Pathways >>Others >>OthersResearch Areas >>Others |
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| In Vitro | Dibenzoyl Thiamine is a thiol-type thiamine composed of thiamine and benzoic acid. It is not decomposed by aneurinase (thiamine-decomposing enzyme), making it more suitable for food processing than thiamine hydrochloride[1]. |
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| In Vivo | A chronic toxicity study in male Wistar rats for 6 months at dietary levels of up to 1000 ppm, shows Dibenzoyl Thiamine to be without specific toxic effects. A teratogenicity study in rats show Dibenzoyl Thiamine to be without embryotoxic or teratogenic effects. Tests for mutagenicity in bacterial systems, in the dominant lethal assay and in an in vivo cytogenetics test show Dibenzoyl Thiamine to be without mutagenic. Dibenzoyl Thiamine is metabolised to Vitamin Br and benzoic acid, and the benzoic acid moiety is almost quantitatively excreted in the urine, as hippuric acid[1]. |
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| Animal Admin | Rats: Groups of 65 male and 65 female Sprague-Dawley rats are fed diets containing Dibenzoyl Thiamine at levels of 1000 ppm (Group 1) and 10000 ppm (Group 2). A third group is fed a control diet. The animals are assigned by computer to groups on the basis of body weight, such that mean body weights in all groups are approximately equal. 10 Animals from each group are killed at 52 weeks, the remaining animals at week 105. All signs of ill-health or reaction to treatment are recorded daily. The animals are weighed at weekly intervals[1]. |
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| References | [1]. Heywood R, et al. Tumorigenic and toxic effect of O,S-dibenzoyl thiamine hydrochloride in prolonged dietaryadministration to rats. Toxicol Lett. 1985 Jul;26(1):53-8. |
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Chemical & Physical Properties
| Density | 1.291g/cm3 |
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| Boiling Point | 718.2ºC at 760mmHg |
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| Melting Point | 173ºC |
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| Molecular Formula | C26H26N4O4S |
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| Molecular Weight | 490.57400 |
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| Flash Point | 388.1ºC |
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| Exact Mass | 490.16700 |
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| PSA | 140.78000 |
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| LogP | 5.59490 |
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| Vapour Pressure | 1.78E-20mmHg at 25°C |
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| Index of Refraction | 1.639 |
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| InChIKey | AZJUFRDUYTYIHV-UHFFFAOYSA-N |
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| SMILES | CC(=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- DH6908500
- CHEMICAL NAME :
- Benzoic acid, thio-, S-ester with N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydro xy- 2-mercapto-1-methyl-1-butenyl)formamide benzoate (ester)
- CAS REGISTRY NUMBER :
- 299-88-7
- LAST UPDATED :
- 199806
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C26-H26-N4-O4-S
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7480 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. (Nippon Yakuri Gakkai, c/o Kyoto Daigaku Igakubu Yakurigaku Kyoshitsu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.40- 1944- Volume(issue)/page/year: 62,123,1966
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 2120 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. (Nippon Yakuri Gakkai, c/o Kyoto Daigaku Igakubu Yakurigaku Kyoshitsu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.40- 1944- Volume(issue)/page/year: 62,123,1966
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Safety Information
Synonyms
| O,S-Dibenzoyl-thiamin |
| Dibenzoylthiamine |
| Bentiaminum [INN-Latin] |
| O,S-Bis(benzoyl)thiamine disulfide |
| Bentiamine [INN] |
| Dibenzoylthiamin |
| Dibenzoyl ThiaMine |
| Bentiamina [INN-Spanish] |
| N-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N-(4-benzoyloxy-2-benzoylsulfanyl-1-methyl-but-1-enyl)-formamide |
| O,S-Dibenzoylthiamine |
| Bentiamine |
