CAS 187242-85-9 ((1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine (HCID 5709580)

基本情報

CAS: 187242-85-9
標準SMILES: COC(OC)C(=O)/C=C/N(C)C
InChIKey: DFZIBCAWOSFLFR-UHFFFAOYSA-N
分子式: C8H15NO3
平均分子量: 173.21 g/mol
単同位体質量: 173.10519334

名称と識別子

優先名称: ((1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine
IUPAC: (E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one
現地名: 1,1-ジメトキシ-4-ジメチルアミノ-3-ブテン-2-オン
英語名: 1,1-Dimethoxy-4-dimethylaminobut-3-en-2-one
分子式: C8H15NO3
分子量: 173.21

名称と別名

187242-85-9[(1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl]dimethylamine((1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamineRefChem:389513822-611-967751-23-9(E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one4-dimethylamino-1,1-dimethoxy-3-butene-2-one1,1-Dimethoxy-4-dimethylaminobut-3-en-2-one(E)-4-Dimethylamino-1,1-dimethoxybut-3-en-2-oneE-1,1-Dimethoxy-4-dimethylaminobut-3-en-2-one

名称をさらに表示

1,1-ジメトキシ-4-ジメチルアミノ-3-ブテン-2-オン1,1-ジメトキシ-4-ジメチルアミノブト-3-エン-2-オン4-ジメチルアミノ-1,1-ジメトキシブト-3-エン-2-オンE-1,1-ジメトキシ-4-ジメチルアミノブト-3-エン-2-オン4-(ジメチルアミノ)-1,1-ジメトキシブト-3-エン-2-オン1,1-Dimethoxy-4-dimethylamino-3-buten-2-one1,1-DiMethoxyI-4-diMethylaMinobut-3-en-2-one4-(Dimethylamino)-1,1-dimethoxy-3-buten-2-one3-Buten-2-one, 4-(dimethylamino)-1,1-dimethoxy-4- (dimethylamine) -1,1 dimethoxybut-3 en 2-one

4-Dimethylamino-1,1-dimethoxybut-3-en-2-one(3E)-4-(dimethylamino)-1,1-dimethoxy-3-buten-2-one(4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine(3E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one(E)-4-(Dimethylamino)-1,1-dimethoxy-but-3-en-2-oneBUTTPARK 43\57-38SCHEMBL950271DFZIBCAWOSFLFR-AATRIKPKSA-N

データベース識別子

CAS: 187242-85-9、67751-23-9
PubChem CID: 5709580
EC Number: 672-840-1、822-611-9
Nikkaji: J2.580.721I

物性

構造計算による物性

XLogP: 0.2
極性表面積: 38.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 12
形式電荷: 0
複雑度: 162

物理化学的性質

沸点: 110 °C · 110 °C
比重(密度): 1.008 g/ml · 1.008g/ml
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 6.42 · 6.42±0.70(Predicted)
外見: liquid
色: Dark brown
InChI: InChI=1S/C8H15NO3/c1-9(2)6-5-7(10)8(11-3)12-4/h5-6,8H,1-4H3
InChIKey: DFZIBCAWOSFLFR-UHFFFAOYSA-N
SMILES: C(OC)(OC)C(=O)C=CN(C)C

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

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

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)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

Acute Tox. 4 (100%)

安全データ

hs_code: 2914120000
risk_code: 36/37/38
safety_code: 26-36/37/39

化学と産業

応用分野

使用4-Dimethylamino-1,1-dimethoxybut-3-en-2-one is used in the preparation of substituted anthranilic amide derivatives as VEGF modulators against cancer and other disorders.