Ethyl 1H-tetrazole-5-acetate - CAS 13616-37-0

Catalog:	BB008309
Product Name:	Ethyl 1H-tetrazole-5-acetate
CAS:	13616-37-0
Synonyms:	ethyl 2-(2H-tetrazol-5-yl)acetate

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Computed Properties

IUPAC Name:	ethyl 2-(2H-tetrazol-5-yl)acetate
Description:	Ethyl 1H-tetrazole-5-acetate (CAS# 13616-37-0) is a useful research chemical.
Molecular Weight:	156.14
Molecular Formula:	C5H8N4O2
Canonical SMILES:	CCOC(=O)CC1=NNN=N1
InChI:	InChI=1S/C5H8N4O2/c1-2-11-5(10)3-4-6-8-9-7-4/h2-3H2,1H3,(H,6,7,8,9)
InChI Key:	NAOHMNNTUFFTBF-UHFFFAOYSA-N
Boiling Point:	312.3 °C at 760 mmHg
Density:	1.337 g/cm³
Appearance:	White to off-white powder, crystals, crystalline powder and/or chunks
LogP:	-0.69470

Publication Number	Title	Priority Date
TW-202010750-A	Ectonucleotidase inhibitors and methods of use thereof	20180621
US-2019389899-A1	Ectonucleotidase inhibitors and methods of use thereof	20180621
KR-20210024561-A	Ectonucleotidase inhibitors and methods of use thereof	20180621
CN-112888696-A	Exonucleotidase inhibitors and methods of use thereof	20180621
US-11078228-B2	Ectonucleotidase inhibitors and methods of use thereof	20180621

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.06472551
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	156.06472551
Rotatable Bond Count:	4
Topological Polar Surface Area:	80.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3