4-アミノ安息香酸TERT-ブチル

Benzoic acid, 4-amino-, 1,1-dimethylethyl ester

HCID 233272CAS 18144-47-3

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)c1ccc(N)cc1
InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N
分子式: C11H15NO2
平均分子量: 193.24 g/mol
単同位体質量: 193.11027872

名称と識別子

優先名称: Benzoic acid, 4-amino-, 1,1-dimethylethyl ester
IUPAC: tert-butyl 4-aminobenzoate
現地名: 4-アミノ安息香酸TERT-ブチル
英語名: tert-Butyl 4-aminobenzoate
分子式: C11H15NO2
分子量: 193.24

名称と別名

Benzoic acid, 4-amino-, 1,1-dimethylethyl esterRefChem:565947629-537-4tert-Butyl 4-aminobenzoate18144-47-34-Aminobenzoic Acid tert-Butyl EsterTERT-BUTYL-4-AMINOBENZOATEMFCD00665790T-Butyl 4-aminobenzoate1,1-dimethylethyl 4-aminobenzoatetert-Butyl4-aminobenzoate4-Amino-benzoic acid tert-butyl ester

名称をさらに表示

4-アミノ安息香酸TERT-ブチル4-アミノ安息香酸 tert-ブチルBUTTPARK 14\02-67tert-Butyl 4-aminobeert-butyl4-aminobenzoateTert-Butyl p-aMinobenzoatetert-butyl 4-azanylbenzoate4-(tert-Butoxycarbonyl)anilinetert-Butyl 4-Aminobenzoate >tert-butyl 4-aminobenzoate 98%

NSC31647t-butyl-4-aminobenzoate4-tert.butoxycarbonyl-anilinetert.-butyl 4-amino-benzoateSCHEMBL3801524-tert.butyloxycarbonyl-anilineDTXSID002834574-aminobenzoic acid t-butyl ester

データベース識別子

CAS: 18144-47-3
PubChem CID: 233272
DTXSID: DTXSID00283457
EC Number: 629-537-4
Nikkaji: J870.258F

物性

構造計算による物性

XLogP: 2.1
極性表面積: 52.3 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: 3
重原子数: 14
形式電荷: 0
複雑度: 200

物理化学的性質

融点: 108 · 108-110 °C
沸点: 322.4 · 322.4±15.0 °C(Predicted)
比重(密度): 1.078 · 1.078±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: powder to crystal
酸解離定数(Pka): 2.43 · 2.43±0.10(Predicted)
色: White to Light yellow to Light orange
BRN: 2803178 · 2803178
主な用途: ペプチド合成
InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3
InChIKey: KYORUZMJUKHKFS-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(N)C=C1
CAS データベース: 18144 · 18144-47-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 43 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

F: 10-34
wgk: 3
hs_code: 29224999
risk_code: 36/37/38
化審法: (3)-1443
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用tert-Butyl 4-aminobenzoate can be used to synthesise structural units for antifolate and a novel liver-targeted coupling of PSN-357, a glycogen phosphorylase inhibitor for the treatment of diabetes. It can also be used in the synthesis of tert-butyl 4-aminobenzoate n-substituted derivatives[1].