CAS 1312131-45-5 Tert-butyl 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate (HCID 67411808)

基本情報

CAS: 1312131-45-5
標準SMILES: CC(C)(C)OC(=O)N1CCC(CO)(CCl)CC1
InChIKey: CSLWIKIJFFEYPB-UHFFFAOYSA-N
分子式: C12H22ClNO3
平均分子量: 263.76 g/mol
単同位体質量: 263.1288213

名称と識別子

優先名称: Tert-butyl 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
英語名: tert-butyl 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
分子式: C12H22ClNO3
分子量: 263.76

名称と別名

1312131-45-5tert-butyl 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylateRefChem:893839985-474-54-Chloromethyl-4-hydroxymethyl-piperidine-1-carboxylic acid tert-butyl esterMFCD23726559SCHEMBL2446921CSLWIKIJFFEYPB-UHFFFAOYSA-NAKOS027251281AS-73384DA-46187CS-0047252

名称をさらに表示

4-Chloromethyl-4-Hydroxymethyl-Piperidine-1-Carboxylic Acid Tert-Butyl Ester(WX630196)1-Piperidinecarboxylic acid, 4-(chloromethyl)-4-(hydroxymethyl)-, 1,1-dimethylethyl ester

1-Boc-4-chloromethyl-4-hydroxymethyl-piperidineEN300-7399838F469593tert-butyl4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate

データベース識別子

CAS: 1312131-45-5
PubChem CID: 67411808
EC Number: 985-474-5

物性

構造計算による物性

XLogP: 1.6
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: 3
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 267

物理化学的性質

沸点: 358.6 · 358.6±7.0 °C(Predicted)
比重(密度): 1.126 · 1.126±0.06 g/cm3(Predicted)
酸解離定数(Pka): 14.94 · 14.94±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.