Dibutyl squarate (HCID 65108)

개요

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.

이름 및 식별자

우선 이름: Dibutyl squarate
IUPAC: 3,4-dibutoxycyclobut-3-ene-1,2-dione
영어명: Dibutyl squarate
분자식: C12H18O4
분자량: 226.27

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 52.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 8
무거운 원자 수: 16
형식 전하: 0
복잡도: 274

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점: 139 °C0.5 · 139 °C0.5 mm Hg(lit.)
밀도: 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.494(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
색상: 무색~황색으로 투명함
수용성: 불용성
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
NIST: Dibutyl squarate(2892-62-8)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: GU1772066
HS 번호: 29145090
risk_code: 36/37/38-42/43
hazard_code: Xn
safety_code: 26-27-36/37/39-45
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

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.

응용 분야

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

일반 설명3,4-Dibutoxy-3-cyclobutene-1,2-dione is the dialkyl ester of squaric acid.