4-ペンチニルカルバミド酸tert-ブチル

tert-butyl N-(pent-4-yn-1-yl)carbamate

HCID 22904935

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部分構造検索類似構造を探す

基本情報

CAS: 151978-50-6
標準SMILES: C#CCCCNC(=O)OC(C)(C)C
InChIKey: JTPJJKZSKWNWKK-UHFFFAOYSA-N
分子式: C10H17NO2
平均分子量: 183.25 g/mol
単同位体質量: 183.12592879

名称と識別子

優先名称: tert-butyl N-(pent-4-yn-1-yl)carbamate
IUPAC: tert-butyl N-pent-4-ynylcarbamate
現地名: 4-ペンチニルカルバミド酸tert-ブチル
英語名: Carbamic acid, 4-pentynyl-, 1,1-dimethylethyl ester (9CI)
分子式: C10H17NO2
分子量: 183.25

名称と別名

TERT-BUTYL N-(PENT-4-YN-1-YL)CARBAMATERefChem:896383695-496-4N-Boc-4-pentyne-1-amine151978-50-6tert-Butyl pent-4-yn-1-ylcarbamatetert-butyl N-pent-4-ynylcarbamateN-Boc-5-amino-1-pentyneMFCD200362874-Pentynylcarbamic acid tert-butyl estertert-Butyl (4-pentynyl)carbamateN-Boc-4-pentyn-1-amine

名称をさらに表示

tert-ブチル N-(ペンタ-4-イン-1-イル)カルバマート4-ペンチニルカルバミド酸tert-ブチルtert-butyl pent-4-ynylcarbamateN-Boc-4-pentyne-1-amine >=95% (GC)

Carbamic acid, 4-pentynyl-, 1,1-dimethylethyl ester (9CI)Carbamic acid, N-4-pentyn-1-yl-, 1,1-dimethylethyl esterPent-4-ynyl-carbamic acid tert-butyl esterN-(Boc)-5-pentyneamineSCHEMBL312362orb1307347orb1940645tert-butyl(4-pentynyl)carbamate

データベース識別子

CAS: 151978-50-6
PubChem CID: 22904935
DTXSID: DTXSID30628837
EC Number: 695-496-4
Nikkaji: J903.229K

物性

構造計算による物性

XLogP: 1.9
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 5
重原子数: 13
形式電荷: 0
複雑度: 207

物理化学的性質

沸点: 267.2 · 267.2±23.0 °C(Predicted)
比重(密度): 0.965 · 0.965±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 12.61 · 12.61±0.46(Predicted)
外見: Solid
色: White to off-white
BRN: 6918435 · 6918435
InChI: InChI=1S/C10H17NO2/c1-5-6-7-8-11-9(12)13-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)
InChIKey: JTPJJKZSKWNWKK-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCCCC#C

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (95%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.；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.