N‐BOC‐4‐シアノピペリジン‐4‐カルボン酸

N-Boc-4-cyanopiperidine-4-carboxylic acid

HCID 57750275CAS 495415-34-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)O)CC1
InChIKey: URBDNSCLBSLLFQ-UHFFFAOYSA-N
分子式: C12H18N2O4
平均分子量: 254.28 g/mol
単同位体質量: 254.12665706

名称と識別子

優先名称: N-Boc-4-cyanopiperidine-4-carboxylic acid
IUPAC: 4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
現地名: N‐BOC‐4‐シアノピペリジン‐4‐カルボン酸
英語名: N-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid
分子式: C12H18N2O4
分子量: 254.28

名称と別名

N-BOC-4-CYANOPIPERIDINE-4-CARBOXYLIC ACIDRefChem:829321960-997-1495415-34-41-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acidMFCD12406601N-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid1-tert-butoxycarbonyl-4-cyano-piperidine-4-carboxylic acid1-Boc-4-cyanopiperidine-4-carboxylic Acid1-tert-butoxycarbonyl-4-cyano-4-piperidinecarboxylic acidSCHEMBL388054

名称をさらに表示

N‐BOC‐4‐シアノピペリジン‐4‐カルボン酸Ｎ-Boc-4-シアノピペリジン-4-カルボン酸4-Cyano-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester1,4-Piperidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylet...1,4-Piperidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) esterN-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid 1-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid

DTXSID00727826URBDNSCLBSLLFQ-UHFFFAOYSA-NVUA41534XH1181AKOS022172955SB43643AS-36686SY058143

データベース識別子

CAS: 495415-34-4
PubChem CID: 57750275
DTXSID: DTXSID00727826
EC Number: 960-997-1

物性

構造計算による物性

XLogP: 0.9
極性表面積: 90.6 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: 18
形式電荷: 0
複雑度: 394

物理化学的性質

沸点: 429.5 · 429.5±45.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 2.14 · 2.14±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

安全データ

毒劇物取締法: III

化学と産業

サプライヤー36 社

宁波振岳医药科技有限公司19817745290 · [email protected]

上海策嵘生物科技有限公司[email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

常州稀亚生物科技有限公司13775267187