2-(2-Nitroethoxy)tetrahydropyran - CAS 75233-61-3

Catalog:	BB035276
Product Name:	2-(2-Nitroethoxy)tetrahydropyran
CAS:	75233-61-3
Synonyms:	2-(2-nitroethoxy)oxane

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Computed Properties

IUPAC Name:	2-(2-nitroethoxy)oxane
Description:	2-(2-Nitroethoxy)tetrahydropyran (CAS# 75233-61-3) is a useful research chemical.
Molecular Weight:	175.18
Molecular Formula:	C7H13NO4
Canonical SMILES:	C1CCOC(C1)OCC[N+](=O)[O-]
InChI:	InChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2
InChI Key:	KQDXRRAVDLIMGM-UHFFFAOYSA-N
Boiling Point:	285.2 ℃ at 760 mmHg
Density:	1.143 g/cm³
Appearance:	Yellow to orange to brown liquid
MDL:	MFCD00010858
LogP:	1.32950

Publication Number	Title	Priority Date
WO-2020009179-A1	Fused heterocyclic derivatives having selective bace1 inhibitory activity	20180706
US-2021261569-A1	Fused heterocyclic derivatives having selective bace1 inhibitory activity	20180706
WO-2019208693-A1	Tetrahydropyranooxazine derivatives having selective bace1 inhibitory activity	20180427
AU-2019258575-A1	Tetrahydropyranooxazine derivatives having selective BACE1 inhibitory activity	20180427
BR-112020021728-A2	tetrahydropyranoxazine derivatives having selective bace1 inhibitory activity	20180427

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.08445790
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	175.08445790
Rotatable Bond Count:	3
Topological Polar Surface Area:	64.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7