Methyl 3-aminocrotonate (HCID 643918)

名称と識別子

優先名称: Methyl 3-aminocrotonate
IUPAC: methyl (Z)-3-aminobut-2-enoate
現地名: 3-アミノクロトン酸メチル
英語名: Methyl 3-aminocrotonate
分子式: C5H9NO2
分子量: 115.13

名称と別名

Methyl 3-aminocrotonateDTXCID7030270DTXSID7051715RefChem:81525014205-39-121731-17-9methyl 3-aminobut-2-enoatemethyl (Z)-3-aminobut-2-enoate3-Aminocrotonic Acid Methyl EsterMethyl (Z)-3-aminocrotonatemethyl (2Z)-3-aminobut-2-enoate(Z)-methyl 3-aminobut-2-enoate

名称をさらに表示

3-アミノクロトン酸メチル3-アミノ-2-ブテン酸メチル(1-アミノエチリデン)酢酸メチル3‐アミノクロトン酸メチル3-Aminocrotonatemethyl (E)-3-aminobut-2-enoate3-Amino-but-2-enoic acid methyl esterPALO-012Nifedipine-4Methyl 3-aminocrotonNifedipine Impurity 5

3-Amino-2-butenoic Acid Methyl Estermethyl (2Z)-3-amino-2-butenoatemethyl beta-aminocrotonateR4X25GNG1J2-Butenoic acid, 3-amino-, methyl ester, (2Z)-Methyl 3-amino-2-butenoate, (2Z)-2-Butenoic acid, 3-amino-, methyl esterNifedipine EP Impurity D

データベース識別子

CAS: 14205-39-1、21731-17-9
PubChem CID: 643918
DTXSID: DTXSID701245448
UNII: R4X25GNG1J
EC Number: 238-056-5、244-549-6
Nikkaji: J25.556D、J60.934J

物性

構造計算による物性

XLogP: 0.6
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: 2
重原子数: 8
形式電荷: 0
複雑度: 118

実験および物理化学的性質

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

物理化学的性質

融点: 81 · 81-83 °C(lit.)
沸点: 112 °C · 112°C 42mm
比重(密度): 1.1808 · 1.1808 (rough estimate)
蒸気圧: 2.79 · 2.79-2.853hPa at 25℃
屈折率: 1.4538 · 1.4538 (estimate)
闪点: 91 °C · 91 °C
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
溶解性: 18 g/リットル · 18g/リットル
外見: 結晶性粉末
酸解離定数(Pka): 5.27 · 5.27±0.70(Predicted)
色: 白色～やや黄色
PH: 8 · 8-9 (18g/l, H2O, 20℃)
水溶解度: 不溶性
BRN: 956592 · 956592
InChI: 1S/C5H9NO2/c1-4(6)3-5(7)8-2/h3H,6H2,1-2H3/b4-3+
InChIKey: XKORCTIIRYKLLG-ONEGZZNKSA-N
SMILES: COC(=O)\C=C(\C)N
LogP: -0.27 at · -0.27 at 25℃
CAS データベース: 14205 · 14205-39-1(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2-Butenoic acid, 3-amino-, methyl ester (14205-39-1)

化学的性質

化学的特性Crystals, yellowish-white

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Butenoic acid, 3-amino-, methyl ester

Status: Active Update: 27-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28282

2-Butenoic acid, 3-amino-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: EM9092500
hs_code: 29224995
risk_code: 22-36/37/38
化審法: (2)-3413
hazard_code: Xn
safety_code: 37/39-26-24/25
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2-Butenoic acid, 3-amino-, methyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl 3-aminocrotonate is used as intermediate for the syntheses of pharmaceuticals (e.g. 1,4-dihydropyridine derivatives) as well as for the manufacture of stabilizers and plastics. Product Data Sheet

一般的な説明Methyl 3-aminocrotonate undergoes waste-free solid-state cascade reaction with crystalline ninhydrin.

調製方法 · 1 件

製造方法3-Aminocrotonate Esters, e.g., methyl 3- aminocrotonate [14205-39-1] (3-amino-2-butenoic acid, methyl ester) can be prepared by treatment of acetoacetates with aqueous ammonia. They are mainly used in the production of a series of the dihydropyridine-type calcium antagonists.