Dibutyl squarate (HCID 65108)

概要

Squaric acid dibutyl ester is a cyclic ketone and diether that is a dibutyl ether derivative of squaric acid. It has a role as an immunological adjuvant and an allergen. It is a cyclic ketone and a diether. It is functionally related to a squaric acid.

名称と識別子

優先名称: Dibutyl squarate
IUPAC: 3,4-dibutoxycyclobut-3-ene-1,2-dione
現地名: 3,4-ジブトキシ-3-シクロブテン-1,2-ジオン
英語名: Dibutyl squarate
分子式: C12H18O4
分子量: 226.27

名称と別名

2892-62-8Dibutyl squarate3,4-dibutoxycyclobut-3-ene-1,2-dione3,4-Dibutoxy-3-cyclobutene-1,2-dioneSquaric acid dibutyl esterSADBESquaric acid dibutylester4RTO57VG65SQX770NSC-113489CHEBI:53612SQX-770

名称をさらに表示

3,4-ジブトキシ-3-シクロブテン-1,2-ジオンジブチルスクアラートスクエア酸ジブチルスクアル酸ジブチルスクアリン酸ジブチルスクワリン酸ジブチル3,4-ジブトキシシクロブト-3-エン-1,2-ジオンジブチルスクアレート3,4-ジ-N-ブトキシ-3-シクロブテン-1,2-ジオン3,4-ジ-n-ブトキシ-3-シクロブテン-1,2-ジオン, 98%ジブトキシシクロブタ-3-エン-1,2-ジオンdi-n-butyl squarateTIMTEC-BB SBB007902SQUARIC ACID DI-N-BUTYL ESTERSquaric acid dibutyl ester,97%Di-n-butyl squarate~Squaric ac

DTXSID30183113RefChem:185167DTXCID40105604628-906-73-Cyclobutene-1,2-dione, 3,4-dibutoxy-3,4-di-n-Butoxy-3-cyclobutene-1,2-dioneMFCD000371501,2-dibutyl squarate

データベース識別子

CAS: 2892-62-8
PubChem CID: 65108
DTXSID: DTXSID30183113
ChEMBL: CHEMBL2435707
ChEBI: CHEBI:53612
UNII: 4RTO57VG65
EC Number: 628-906-7
Nikkaji: J382.983I

物性

構造計算による物性

XLogP: 2.4
極性表面積: 52.6 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: 8
重原子数: 16
形式電荷: 0
複雑度: 274

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

沸点: 139 °C0.5 · 139 °C0.5 mm Hg(lit.)
比重(密度): 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.494(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
色: 無色透明～黄色
水溶解度: 不溶性
BRN: 1968189 · 1968189
InChI: InChI=1S/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3
InChIKey: XBRWELTXMQSEIN-UHFFFAOYSA-N
SMILES: C1(=O)C(OCCCC)=C(OCCCC)C1=O
CAS データベース: 2892 · 2892-62-8(CAS DataBase Reference)
NISTの化学物質情報: Dibutyl squarate(2892-62-8)

化学的性質

化学的特性clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 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 (100%)

安全データ

wgk: 3
rtecs: GU1772066
hs_code: 29145090
risk_code: 36/37/38-42/43
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-27-36/37/39-45
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.

応用分野

使用Squaric acid and its derivatives (Dibutyl squarate) are used in synthesis of pharmaceutical intermediates, squarylium dyes, and photoconducting squaraines.

一般的な説明3,4-Dibutoxy-3-cyclobutene-1,2-dione is the dialkyl ester of squaric acid.