CAS 317354-91-9 Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate (HCID 22001352)

基本情報

CAS: 317354-91-9
標準SMILES: CC(C)(C)OC(=O)N1CC(F)(F)CC1CO
InChIKey: KQLZXWXCBWPDAD-UHFFFAOYSA-N
分子式: C10H17F2NO3
平均分子量: 237.24 g/mol

名称と識別子

優先名称: Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
英語名: KQLZXWXCBWPDAD-UHFFFAOYSA-N
分子式: C10H17F2NO3
分子量: 237.24

名称と別名

tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate317354-91-9RefChem:893482863-810-0MFCD162506861-Boc-4,4-difluoro-2-(hydroxymethyl)pyrrolidine(S)-1-Boc-4,4-difluoro-2-(hydroxymethyl)pyrrolidineSCHEMBL703953CHEMBL4530234SCHEMBL19127641SMA35491ZB0714

名称をさらに表示

KQLZXWXCBWPDAD-UHFFFAOYSA-NN-Boc-4,4-difluoro-prolinol4,4-Difluoro-2-hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl estertert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate - [B86466]1-Pyrrolidinecarboxylic acid, 4,4-difluoro-2-(hydroxymethyl)-, 1,1-dimethylethyl ester

AKOS023091057AT28495PB19295SB20858PS-19425SY409656DB-085381DB-115686

データベース識別子

CAS: 317354-91-9
PubChem CID: 22001352
ChEMBL: CHEMBL4530234
EC Number: 863-810-0

物性

構造計算による物性

XLogP: 1.3
極性表面積: 49.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 276

物理化学的性質

沸点: 293.422 · 293.422±40.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.22 · 1.220±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
酸解離定数(Pka): 14.773 · 14.773±0.10(predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.