CAS 486460-23-5 N-Boc-sitagliptin (HCID 46836576)

基本情報

CAS: 486460-23-5
標準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
分子式: C21H23F6N5O3
平均分子量: 507.4 g/mol
単同位体質量: 507.17050892

名称と識別子

優先名称: 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
現地名: N-Boc-シタグリプチン
英語名: Sitagliptin N-Boc IMpurity
分子式: C21H23F6N5O3
分子量: 507.43

名称と別名

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

名称をさらに表示

(3R)-3-(tert-ブチルオキシカルボニルアミノ)-1-[3-(トリフルオロメチル)-5,6-ジヒドロ-1,2,4-トリアゾロ[4,3-a]ピラジン-7(8H)-イル]-4-(2,4,5-トリフルオロフェニル)ブタン-1-オン(R)-1-(3-トリフルオロメチル-5,6,7,8-テトラヒドロ-1,2,4-トリアゾロ[4,3-a]ピラジン-7-イル)-3-(Boc-アミノ)-4-(2,4,5-トリフルオロフェニル)-1-ブタノン

物性

構造計算による物性

XLogP: 2.3
極性表面積: 89.4 Å²
水素結合供与体数: 1
水素結合受容体数: 11
回転可能結合数: 7
重原子数: 35
形式電荷: 0
複雑度: 767

物理化学的性質

融点: 188 · 188-191 °C(Solv: toluene (108-88-3))
比重(密度): 1.46 · 1.46±0.1 g/cm3(Predicted)
貯蔵温度: Refrigerator
溶解性: クロロホルム（微量、加熱）、DMSO（微量）、酢酸エチル（微量）
酸解離定数(Pka): 11.6 · 11.60±0.46(Predicted)
外見: 個体
色: 白い

安全と法規制

GHS分類

GHS Classification · 4 件

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.