基本情報
- CAS
136-08-3- 標準SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]- InChIKey
YXVCLPJQTZXJLH-UHFFFAOYSA-N- 分子式
- C12H19N4O7P2S.Cl
- 平均分子量
- 460.77 g/mol
- 単同位体質量
- 460.0138218
概要
Thiamine(1+) diphosphate chloride is an organic chloride salt of thiamine(1+) diphosphate. It is a vitamin B1 and an organic chloride salt. It contains a thiamine(1+) diphosphate.
名称と識別子
- 優先名称
- Cocarboxylase (INN:DCF:JAN)
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate chloride
名称と別名
Vitamin B1 pyrophosphate chlorideCocarboxylase [INN:DCF:JAN]Cocarboxylase (INN:DCF:JAN)Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chlorideThiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chlorideRefChem:1082096cocarboxylase154-87-0Thiamine pyrophosphate chlorideBivitasiThiaminediphosphateCocarboxilasa
名称をさらに表示
CocarboxylasumBerolaseB-CarbossilasiCocarboxylase chloridethiamine diphosphateCoenzymate (TN)thiamine diphosphate chlorideDTXSID6046262
データベース識別子
- CAS
136-08-3、154-87-0- PubChem CID
- 9068
- DTXSID
DTXSID6046262- ChEMBL
CHEMBL1236376、CHEMBL2104121- ChEBI
CHEBI:18290
物性
構造計算による物性
- 極性表面積
- 197 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 12
- 回転可能結合数
- 8
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 568
実験および物理化学的性質
Chemical ClassesBiological Agents -> Vitamins and Derivatives
Physical DescriptionColorless or white solid; [EFSA] White powder; [Alfa Aesar MSDS]
Collision Cross Section
181.8 Ų [M]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
182 Ų [M]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
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
This chemical does not meet GHS hazard criteria for 80% (4 of 5) of all reports.
Warning
H317 (20%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride, P,P'-dioxide
Directive (EC) No 46/2002
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Sens. 1 (20%)
化学と産業
用途と製造
Uses
Most abundant form of thiamine in animals; [Merck Index] The coenzyme form of vitamin B1 found in numerous animal tissues; [ChemIDplus] Present in foods such as vegetables, meats, cereals, legumes, and yeast; Used as a source of thiamine (vitamin B1) in foods and dietary supplements; [ExPub: EFSA]
General Manufacturing InformationThiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, chloride (1:1): ACTIVE
関連反応
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化合物ノート
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