기본 정보
- CAS
136-08-3- 표준 SMILES
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1.[Cl-]- InChIKey
YXVCLPJQTZXJLH-UHFFFAOYSA-N- 분자식
- C12H19N4O7P2S.Cl
- 평균 분자량
- 460.77 g/mol
- 단동위원소 질량
- 460.0138218
개요
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.
이름 및 식별자
- 우선 이름
- 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
이름 및 동의어
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
이름 더 보기
CocarboxylasumBerolaseB-CarbossilasiCocarboxylase chloridethiamine diphosphateCoenzymate (TN)thiamine diphosphate chlorideDTXSID6046262
데이터베이스 식별자
- CAS
136-08-3、154-87-0- PubChem CID
- 9068
- DTXSID
DTXSID6046262- ChEMBL
CHEMBL1236376、CHEMBL2104121- ChEBI
물성
구조 계산 물성
- 극성 표면적
- 197 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 568
실험 및 물리화학적 성질
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)]
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
화학 및 산업
용도 및 제조
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
관련 반응
1건
화합물 노트
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