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Dibutyl squarate

Dibutyl squarate structure

CAS No:
2892-62-8
Formula:
C12H18O4
Chemical Name:
Dibutyl squarate
Synonyms:
3-Cyclobutene-1,2-dione,3,4-dibutoxy-;Cyclobutenedione,dibutoxy-;3,4-Dibutoxy-3-cyclobutene-1,2-dione;1,2-Dibutoxy-1-cyclobutene-3,4-dione;1,2-Dibutoxycyclobutene-3,4-dione;Dibutyl squarate;Squaric acid dibutyl ether;Dibutylquadratate;Squaric acid dibutyl ester;3,4-Dibutoxycyclobut-3-ene-1,2-dione;NSC 113489;Dibutoxy-3-cyclobutene-1,2-dione
Categories:
Chemical Reagents > Organic Reagents

Description

clear colorless to yellow liquid

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 derives from a squaric acid.|Squaric acid dibutyl ester is under investigation in clinical trial NCT01971385 (Safety and Efficacy of Squaric Acid Dibutyl Ester for the Treatment of Herpes Labialis).

Dibutyl squarate Basic Attributes

Molecular Weight：

226.27

Exact Mass：

226.27

BRN：

1968189

UNII：

4RTO57VG65

NSC Number：

113489

DSSTox ID：

DTXSID30183113

HScode：

2914509090

Characteristics

PSA：

52.6

XLogP3：

2.4

Appearance：

Clear colorless to yellow Liquid

Density：

1.1±0.1 g/cm3

Boiling Point：

139 °C @ Press: 0.5 Torr

Flash Point：

>230 °F

Refractive Index：

1.477

Water Solubility：

H2O: INsoluble

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-42/43

safety instructions：

26-27-36/37/39-45

RTECS Number：

GU1772066

Marks：

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H315-H317-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

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. (See all compounds classified as Adjuvants, Immunologic.)

MeSH Entry Terms：

SADBE

Dibutyl squarate Use and Manufacturing

Squaric acid and its derivatives are used in synthesis of pharmaceutical intermediates, squarylium dyes, and photoconducting squaraines.

Computed Properties

Molecular Weight:226.27
XLogP3:2.4
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:8
Exact Mass:226.12050905
Monoisotopic Mass:226.12050905
Topological Polar Surface Area:52.6
Heavy Atom Count:16
Complexity:274
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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