1H-イミダゾール-4,5-ジカルボン酸ジメチル

1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester

HCID 76810CAS 3304-70-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1nc[nH]c1C(=O)OC
InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
分子式: C7H8N2O4
平均分子量: 184.15 g/mol
単同位体質量: 184.04840674

名称と識別子

優先名称: 1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester
IUPAC: dimethyl 1H-imidazole-4,5-dicarboxylate
現地名: 1H-イミダゾール-4,5-ジカルボン酸ジメチル
英語名: Dimethyl 4,5-imidazoledicarboxylate
分子式: C7H8N2O4
分子量: 184.15

名称と別名

Dimethyl imidazole-4,5-dicarboxylateNSC 44628NSC 44693Imidazole-4,5-dicarboxylic acid, dimethyl ester1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl esterRefChem:4384103304-70-9DIMETHYL 4,5-IMIDAZOLEDICARBOXYLATEDimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid dimethyl ester4,5-dimethyl 1H-imidazole-4,5-dicarboxylate1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester

名称をさらに表示

1H-イミダゾール-4,5-ジカルボン酸ジメチルイミダゾール-4,5-ジカルボン酸=ジメチル4,5-イミダゾールジカルボン酸ジメチル1H‐イミダゾ-ル‐4，5‐ジカルボン酸ジメチル4,5‐イミダゾールジカルボン酸ジメチル1H-イミダゾール-4,5-ニカルボン酸ジメチルAKOS AU36-M357Dimethyl 4,5-imidazoledicarboxylate 97%Dimethyl 4,5-imidazoledicarboxylate,98%4,5-dimethyl 1H-imidazole-4,5-dicarboxyImidazole-4,5-dicarboxylic acid=dimethylDimethyl1H-Imidazole-4,5-dicarboxylate>

MFCD00051338Dimethyl 4,5-imidazole-dicarboxylateImidazole-4, dimethyl esterF0391-00041H-Imidazole-4, dimethyl ester4,5-Imidazoledicarboxylic acid, dimethyl esterTimTec1_005020MLS000767417

データベース識別子

CAS: 3304-70-9
PubChem CID: 76810
DTXSID: DTXSID1062966
ChEMBL: CHEMBL2134742
EC Number: 692-746-4
Nikkaji: J421.670I

物性

構造計算による物性

XLogP: 0.4
極性表面積: 81.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 219

実験および物理化学的性質

Solubility>27.6 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 207 · 207-212 °C
沸点: 318.08 °C · 318.08°C (rough estimate)
比重(密度): 1.454 · 1.4540 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: 微結晶性粉末
酸解離定数(Pka): 8.41 · 8.41±0.10(Predicted)
色: 白から薄茶色
InChI: 1S/C7H8N2O4/c1-12-6(10)4-5(7(11)13-2)9-3-8-4/h3H,1-2H3,(H,8,9)
InChIKey: CUIWFAXEALIQJS-UHFFFAOYSA-N
SMILES: COC(=O)c1nc[nH]c1C(=O)OC
CAS データベース: 3304 · 3304-70-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · Dimethyl 4,5-imidazole-dicarboxylate(3304-70-9)
EPAの化学物質情報: 1 H-Imidazole-4,5-dicarboxylic · 1H-Imidazole-4,5-dicarboxylic acid, dimethyl ester (3304-70-9)

化学的性質

化学的特性white to light brown fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29332900
risk_code: 41
化審法: (5)-6924
safety_code: 24/25-39-26
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1H-Imidazole-4,5-dicarboxylic acid, 4,5-dimethyl ester: INACTIVE

応用分野 · 1 件

使用Dimethyl 1H-Imidazole-4,5-dicarboxylate is an intermediate used to prepare hedgehog signaling pathway inhibitors as antitumor agents. It is also used to synthesize imidazo[4,5-e][1,3]diazepine-4,8-diones with anti-hepatitis B and C virus activities in vitro.