(4-オキソ-3,4-ジヒドロフタラジン-1-イル)酢酸エチル

Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate

HCID 348622

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 25947-13-1
標準SMILES: CCOC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIKey: XBIOFKSFKYRIIX-UHFFFAOYSA-N
分子式: C12H12N2O3
平均分子量: 232.23 g/mol
単同位体質量: 232.08479224

名称と識別子

優先名称: Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
IUPAC: ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
現地名: (4-オキソ-3,4-ジヒドロフタラジン-1-イル)酢酸エチル
英語名: (4-OXO-3,4-DIHYDRO-PHTHALAZIN-1-YL)-ACETIC ACID ETHYL ESTER
分子式: C12H12N2O3
分子量: 232.24

名称と別名

ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetateRefChem:593890667-216-025947-13-1ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate1-Phthalazineacetic acid, 3,4-dihydro-4-oxo-, ethyl esterethyl 2-(4-oxo-3H-phthalazin-1-yl)acetateMFCD00024142ethyl 4-oxo-3H-phthalazin-1-ylacetateethyl 3,4-dihydro-4-oxo-1-phthalazineacetateNSC408028Maybridge1_004816

名称をさらに表示

(4-オキソ-3,4-ジヒドロフタラジン-1-イル)酢酸エチルethyl 2-(4-oxo-3H-phthalazin-1-yl)ethanoateETHYL (1,2-DIHYDRO-1-OXOPHTHALAZIN-4-YL)ACETATE2-(4-oxo-3H-phthalazin-1-yl)acetic acid ethyl ester2-(4-keto-3H-phthalazin-1-yl)acetic acid ethyl ester

Oprea1_569497MLS000686263orb2939640SCHEMBL5010738CHEMBL1400525SCHEMBL10744735SCHEMBL31745160HMS555C20

データベース識別子

CAS: 25947-13-1
PubChem CID: 348622
DTXSID: DTXSID30324943
ChEMBL: CHEMBL1400525
EC Number: 667-216-0
Nikkaji: J1.640.230C

物性

構造計算による物性

XLogP: 1.4
極性表面積: 67.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 352

物理化学的性質

融点: 177 · 177-179 °C
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
酸解離定数(Pka): 11.87 · 11.87±0.40(Predicted)

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)

Aggregated GHS information provided per 67 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.