Basic information
- CAS
136-08-3- Standard SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]- InChIKey
YXVCLPJQTZXJLH-UHFFFAOYSA-N- Molecular formula
- C12H19N4O7P2S.Cl
- Average molar mass
- 460.77 g/mol
- Monoisotopic mass
- 460.0138218
Overview
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.
Names & identifiers
- Preferred name
- 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
Names & synonyms
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
Show more names
CocarboxylasumBerolaseB-CarbossilasiCocarboxylase chloridethiamine diphosphateCoenzymate (TN)thiamine diphosphate chlorideDTXSID6046262
Database identifiers
- CAS
136-08-3、154-87-0- PubChem CID
- 9068
- DTXSID
DTXSID6046262- ChEMBL
CHEMBL1236376、CHEMBL2104121
Properties
Computed structural properties
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 568
Experimental & physicochemical properties
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)]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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%)
Chemistry & industry
Uses & manufacturing
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
Related reactions
1 records
Compound notes
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