基本情報
- CAS
22457-89-2- 標準SMILES
C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N- InChIKey
BTNNPSLJPBRMLZ-LGMDPLHJSA-N- 分子式
- C19H23N4O6PS
- 平均分子量
- 466.4 g/mol
- 単同位体質量
- 466.10759264
概要
Benfotiamine is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an antioxidant, a protective agent, a nutraceutical, an immunological adjuvant and a provitamin B1. It is a member of formamides, an organic phosphate, an aminopyrimidine and a thioester. It is functionally related to a thiamine(1+).
名称と識別子
- 優先名称
- Benfotiamine
- IUPAC
- S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
- 英語名
- Benzenecarbothioic acid, S-[(1Z)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester
- 分子式
- C19H23N4O6PS
- 分子量
- 466.45
名称と別名
benfotiamineBenphothiamine22457-89-2BiotaminBenzoylthiamine monophosphatebenfothiamineBenfotiaminaS-Benzoylthiamine monophosphateBenfotiaminumBenzoylthiamine O-monophosphateS-Benzoylthiamine O-monophosphateBTMP
名称をさらに表示
Thiamine Impurity 13(Z)-S-(2-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) benzothioateZ-Benfotiamine: (Z)-S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) BenzothioateBenzenecarbothioic acid, S-[(1Z)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester
8088 C.BBENZOYLTHIAMINMONOPHOSPHATDTXCID1025433CHEBI:410398088CB8088-CBDTXSID3045433N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 181 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 10
- 回転可能結合数
- 10
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 697
実験および物理化学的性質
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals
Collision Cross Section
199.15 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
192.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 沸点
- 745.1 · 745.1±70.0 °C(Predicted)
- 比重(密度)
- 1.444 · 1.444±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.88 · 1.88±0.10(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Not Classified
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.
危険有害性情報
Regulatory InformationDirective (EC) No 46/2002
Other Safety InformationIMAP assessments - Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propenyl] ester: Environment tier I assessment
Hazard Classes and Categories
Not Classified
Skin Irrit. 2 (100%)
化学と産業
薬理情報
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
用途と製造
UsesUse (kg; approx.) in Germany (2009): >2500
サプライヤー
読み込み中…
公開中の見積依頼
読み込み中…
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…