기본 정보
- CAS
654671-77-9- 표준 SMILES
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O.O=P(O)(O)O- InChIKey
GQPYTJVDPQTBQC-KLQYNRQASA-N- 분자식
- C16H20F6N5O6P
- 평균 분자량
- 523.32 g/mol
- 단동위원소 질량
- 523.10553934
개요
Sitagliptin Phosphate is the phosphate salt form of sitagliptin, an orally available, competitive, beta-amino acid-derived inhibitor of dipeptidyl peptidase 4 (DDP-4) with hypoglycemic activity. Sitagliptin may cause an increased risk in the development of pancreatitis.
이름 및 식별자
- 우선 이름
- Sitagliptin Phosphate Monohydrate
- IUPAC
- (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid;hydrate
- 영어명
- Sitagliptin phosphate monohydrate
- 분자식
- C16H20F6N5O6P
- 분자량
- 523.32
이름 및 동의어
Sitagliptin phosphate monohydrate654671-77-9Sitagliptin phosphate hydrateGlactivsitagliptin monophosphate monohydrateSitagliptin monophosphateMK-0431ONO-5435TS63EW8X6FPhosphate, SitagliptinSitagliptin monophosphate anhydrousMK0431
이름 더 보기
Sitagliptin monohydrateSITAGLIPTIN PHOSPHATE MONOHYDRATE USP(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate monohydrateSitagliptin Phosphate.H2O(R)-3-Amino-1-(3-(trifluoritagliptin phosphate monohydrate(R)-3-AMino-1-(3-(trifluoroMethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydrate7-[(3R)-3-Amino-1-oxo-4-(2,4,5-trifluorophenyl)Butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazinephosphatemonohydrate7-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine phosphate (1:1) monohydrate
물성
구조 계산 물성
- 극성 표면적
- 156 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 616
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
물리화학적 성질
- 인화점
- 274.3 ℃ · 274.3℃
- 저장 조건
- 2 · 2-8°C
- 용해도
- 23.8 mg/mL · ≥23.8 mg/mL in DMSO; insoluble in EtOH; ≥30.6 mg/mL in H2O with ultrasonic
- 물리적 상태
- 고체
- 색상
- White to off-white
- 주요 응용
- 의약품(소분자)
- InChIKey
- IQFYVLUXQXSJJN-OVMXBOEKNA-N
- SMILES
- P(O)(O)(O)=O.C(C1=NN=C2CN(C(=O)C[C@H](N)CC3C=C(F)C(F)=CC=3F)CCN12)(F)(F)F |&1:15,r|
화학적 성질
white crystalline
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P260, P264+P265, P280, P305+P351+P338, P319, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Hazard Classes and Categories
Eye Irrit. 2 (100%)
Skin Irrit. 2 (50%)
독성 정보
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Sitagliptin phosphate
vLess-DILI-concern
4
Adverse reactions
DOI:10.1016/j.drudis.2016.02.015
안전 데이터
- wgk
- WGK 3
- HS 번호
- 29335990
- risk_code
- 28-38-41-48-62-63
- safety_code
- 24/25-26-28-36/37/39
- Hazard Classifications
- Eye Irrit. 2STOT RE 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
FDA Pharmacological Classification
SITAGLIPTIN PHOSPHATE
Dipeptidyl Peptidase 4 Inhibitors [MoA]; Dipeptidyl Peptidase 4 Inhibitor [EPC]
MeSH Pharmacological Classification
Substances which lower blood glucose levels.
Peptides which stimulate INSULIN release from the PANCREATIC BETA CELLS following oral nutrient ingestion, or postprandially.
Compounds that suppress the degradation of INCRETINS by blocking the action of DIPEPTIDYL-PEPTIDASE IV. This helps to correct the defective INSULIN and GLUCAGON secretion characteristic of TYPE 2 DIABETES MELLITUS by stimulating insulin secretion and suppressing glucagon release.
응용 분야
용도Sitagliptin Phosphate Monohydrate is a dipeptidyl peptidase-IV (DPPIV) inhibitor.
상·하류 제품 정보
상류 원료
공급사100 곳
北京华美互利生物化工010-56205725 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
관련 반응
11건
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