CAS 769195-26-8 Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate (HCID 29942605)

기본 정보

CAS: 769195-26-8
표준 SMILES: COC(=O)CC(=O)Cc1cc(F)c(F)cc1F
InChIKey: XDQLWVSUKUDAEO-UHFFFAOYSA-N
분자식: C11H9F3O3
평균 분자량: 246.18 g/mol
단동위원소 질량: 246.05037881

이름 및 식별자

우선 이름: Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
IUPAC: methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
영어명: Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate
분자식: C11H9F3O3
분자량: 246.19

이름 및 동의어

Methyl 3-oxo-4-(2,4,5-trifluorophenyl)butanoate769195-26-8DTXSID20652348RefChem:355152DTXCID80603098847-775-93-OXO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID METHYL ESTERMFCD09833197Sitagliptin Impurity 12Methyl 2,4,5-trifluoro-b-oxo-benzenebutanoate2,4,5-Trifluoro-beta-oxo-benzenebutanoic acid methyl esterSitagliptin Impurity N9

이름 더 보기

RETAG-003Sitagliptin-10Sitagliptin Impurity 55Sitagliptin EP Impurity 17Methyl 3-oxo-4-(2,4,5-trifluorophenyl)Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)buMethyl -30xo4(2,4,5Trifluorophenyl)Butanoate

Methyl 3-oxo-4-(245-trifluorophenyl)butanoateSCHEMBL7252845ZX84X8RW5SCHEMBL30167907XDQLWVSUKUDAEO-UHFFFAOYSA-N3-oxo-4-(2,4,5-trifluorophenylAKOS015855345FM90645

데이터베이스 식별자

CAS: 769195-26-8
PubChem CID: 29942605
DTXSID: DTXSID20652348
UNII: 5ZX84X8RW5
EC Number: 847-775-9
Nikkaji: J2.809.328D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 296

물리화학적 성질

녹는점: 40 · 40-41 °C
끓는 점: 273.3 · 273.3±35.0 °C(Predicted)
밀도: 1.33 · 1.330±0.06 g/cm3(Predicted)
굴절률: 1.469 · 1.469
인화점: 115.5 · 115.5±20.8 °C
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.95 · 9.95±0.46(Predicted)
색상: 연한 노란색에서 밝은 노란색까지
InChI: InChI=1S/C11H9F3O3/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5H,2,4H2,1H3
InChIKey: XDQLWVSUKUDAEO-UHFFFAOYSA-N
SMILES: C(C1C=C(F)C(F)=CC=1F)C(=O)CC(=O)OC

화학적 성질

Off-white solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, 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.

안전 데이터

HS 번호: 2918300090

화학 및 산업

응용 분야

용도Methyl 3-Oxo-4-(2,4,5-trifluorophenyl)butanoate is a useful synthetic intermediate in the synthesis of Sitagliptin (S491000); a trizolopyrazine dipeptidyl peptidase (DPP) IV inhibitor for the treatment of type II diabetes.