시타글립틴N-Boc불순물

N-Boc-sitagliptin

HCID 46836576

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 486460-23-5
표준 SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: RHCVXZBZEKGRQP-GFCCVEGCSA-N
분자식: C21H23F6N5O3
평균 분자량: 507.4 g/mol
단동위원소 질량: 507.17050892

이름 및 식별자

우선 이름: N-Boc-sitagliptin
IUPAC: tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
현지명: 시타글립틴N-Boc불순물
영어명: Sitagliptin N-Boc IMpurity
분자식: C21H23F6N5O3
분자량: 507.43

이름 및 동의어

N-Boc-Sitagliptin486460-23-5C2VCH5A4VG1,1-Dimethylethyl N-((1R)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)carbamateCarbamic acid, N-((1R)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8H)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)-, 1,1-dimethylethyl ester1,1-Dimethylethyl N-[(1R)-3-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]carbamateRefChem:202080(R)-tert-Butyl (4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamateSitagliptin N-Boc ImpurityMFCD29044848N-Boc Sitagliptintert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

이름 더 보기

시타글립틴N-Boc불순물Carbamic acid,[(1R)-3-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-3-oxo-1-[(2,4,5-trifluorophenyl)methyl]propyl]-, 1,1-dimethylethylesterSitagliptin-3Boc-SitagliptinSitagliptin N-BocSitagliptin Impurity 56Phenol,3-fluoro-8-iodo-Sitagliptin Impurity 03Sitagliptin EP Impurity 16

Sitagliptin Impurity Htert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamateSitagliptin Impurity 22C21H23F6N5O3UNII-C2VCH5A4VGSCHEMBL1509255SCHEMBL29361968DTXSID20676589

데이터베이스 식별자

CAS: 486460-23-5
PubChem CID: 46836576
DTXSID: DTXSID20676589
UNII: C2VCH5A4VG
EC Number: 871-700-9
Nikkaji: J3.498.939G

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 89.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 11
회전 가능 결합 수: 7
무거운 원자 수: 35
형식 전하: 0
복잡도: 767

물리화학적 성질

녹는점: 188 · 188-191 °C(Solv: toluene (108-88-3))
밀도: 1.46 · 1.46±0.1 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 클로로포름(약간, 가열), DMSO(약간), 에틸아세테이트(약간)에 용해됨
산도 계수 (pKa): 11.6 · 11.60±0.46(Predicted)
물리적 상태: 고체
색상: 하얀색

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.