N1-(4-ブチル-2-メチルフェニル)アセトアミド

N-(4-butyl-2-methylphenyl)acetamide

HCID 2747581CAS 143360-00-3

基本情報

標準SMILES: CCCCc1ccc(NC(C)=O)c(C)c1
InChIKey: ZFVMECVBUGMWIX-UHFFFAOYSA-N
分子式: C13H19NO
平均分子量: 205.3 g/mol
単同位体質量: 205.14666423

概要

SMIP004 is a member of the class of N-benzylacetamides that is benzene substituted by acetylnitrilo, methyl, and butyl groups at positions 1, 2 and 4, respectively. It is a SKP2 E3 ligase inhibitor and a selective apoptosis inducer of human prostate cancer cells. It has a role as an autophagy inducer, an anticoronaviral agent, an antidepressant, an antineoplastic agent, an apoptosis inducer and an EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor. It is a member of toluenes, an alkylbenzene and a member of N-benzylacetamides.

名称と識別子

優先名称: N-(4-butyl-2-methylphenyl)acetamide
IUPAC: N-(4-butyl-2-methylphenyl)acetamide
現地名: N1-(4-ブチル-2-メチルフェニル)アセトアミド
英語名: N1-(4-Butyl-2-methylphenyl)acetamide
分子式: C13H19NO
分子量: 205.3

名称と別名

143360-00-3N-(4-butyl-2-methylphenyl)acetamideDTXSID40372672RefChem:361813DTXCID80323704861-489-1SMIP004N1-(4-butyl-2-methylphenyl)acetamideAcetamide,N-(4-butyl-2-methylphenyl)-MFCD00277686CHEMBL61021454'-(But-1-yl)-2'-methylacetanilide

名称をさらに表示

N1-(4-ブチル-2-メチルフェニル)アセトアミドCS-1090SMIP-004SMIP-004SMIP004, 10 mM in DMSO4-N-BUTYL-2-METHYLACETANILIDESKP2 E3 Ligase Inhibitor II, SMIP004

N-(4-butyl-2-methyl-phenyl) acetamideN-(4-butyl-2-methyl-phenyl)acetamideMaybridge1_000068MixCom1_000134orb1307738SCHEMBL4393968SMIP 004SCHEMBL29715987

データベース識別子

CAS: 143360-00-3
PubChem CID: 2747581
DTXSID: DTXSID40372672
ChEMBL: CHEMBL6102145
ChEBI: CHEBI:230532
EC Number: 861-489-1
Nikkaji: J1.597.674H

物性

構造計算による物性

XLogP: 3.1
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 203

実験および物理化学的性質

LogP3.1

物理化学的性質

沸点: 343 · 343.0±21.0 °C(Predicted)
比重(密度): 1.003 · 1.003±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: 20.5 mg/mL · ≥ 20.5 mg/mL in DMSO, ≥ 53.6 mg/mL in EtOH with ultrasonic
酸解離定数(Pka): 15.14 · 15.14±0.70(Predicted)
外見: Solid
色: White to off-white
InChI: 1S/C13H19NO/c1-4-5-6-12-7-8-13(10(2)9-12)14-11(3)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKey: ZFVMECVBUGMWIX-UHFFFAOYSA-N
SMILES: N(c1c(cc(cc1)CCCC)C)C(=O)C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 2
hs_code: 2924297099
ストレージクラス: 11 - Combustible Solids

化学と産業

サプライヤー29 社

Aladdin Scientific[email protected]

上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]

United Life Science020-82099279 18988941402 · [email protected]

InvivoChem中国13549236410 · [email protected]

MedBio脉铂医药021-69568360 18916172912 · [email protected]