3,6-Dimethyl 1,2,4,5-Tetrazine-3,6-dicarboxylate - CAS 2166-14-5

Name: 3,6-Dimethyl 1,2,4,5-Tetrazine-3,6-dicarboxylate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB067364
Product Name:	3,6-Dimethyl 1,2,4,5-Tetrazine-3,6-dicarboxylate
CAS:	2166-14-5
Synonyms:	3,6-Bis(methoxycarbonyl)-1,2,4,5-tetrazine; 3,6-Bis(methoxycarbonyl)tetrazine; 3,6-Dicarbomethoxy-1,2,4,5-tetrazine; Bis(methoxycarbonyl)-s-tetrazine; Dimethyl 1,2,4,5-Tetrazine-3,6-dicarboxylate; Dimethyl 3,6-Tetrazinedicarboxylate; NSC 174664

Technical Data

IUPAC Name:	dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate
Description:	3,6-Dimethyl 1,2,4,5-Tetrazine-3,6-dicarboxylate (CAS# 2166-14-5) can be used in the synthesis of N- substituted dibenzoazepine- pyridazine derivatives via Diels-Alder reaction of dibenzoazepines with tetrazines for their use as potential neurologically active drugs.
Molecular Weight:	198.14
Molecular Formula:	C6H6N4O4
Canonical SMILES:	COC(=O)C1=NN=C(N=N1)C(=O)OC
InChI:	InChI=1S/C6H6N4O4/c1-13-5(11)3-7-9-4(10-8-3)6(12)14-2/h1-2H3
InChI Key:	QODPSGGFQFBWME-UHFFFAOYSA-N
References:	Erdogan, M., et. al. Synth. Commun., 50, 3845 (2020).

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	202
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.03890469
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.03890469
Rotatable Bond Count:	4
Topological Polar Surface Area:	104Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1