Morpholine-2,2,3,3,5,5,6,6-D8 - CAS 342611-02-3

Catalog:	BB022035
Product Name:	Morpholine-2,2,3,3,5,5,6,6-D8
CAS:	342611-02-3
Synonyms:	2,2,3,3,5,5,6,6-octadeuteriomorpholine; 2,2,3,3,5,5,6,6-octadeuteriomorpholine

Technical Data

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Computed Properties

IUPAC Name:	2,2,3,3,5,5,6,6-octadeuteriomorpholine
Description:	Labelled Morpholine. Morpholines compounds used as selective inhibitors of cytochrome p450 2a13 in treatment of cancer. Salicylate as analgesic; antipyretic; anti-inflammatory.
Molecular Weight:	95.17
Molecular Formula:	C4HNOD8
Canonical SMILES:	C1COCCN1
InChI:	InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/i1D2,2D2,3D2,4D2
InChI Key:	YNAVUWVOSKDBBP-SVYQBANQSA-N
Boiling Point:	128.939 °C at 760 mmHg
Density:	1.018 g/cm³
LogP:	-0.06500

Publication Number	Title	Priority Date
CN-112538072-A	Novel aminopyrimidine EGFR (epidermal growth factor receptor) inhibitor	20190921
WO-2020128768-A1	N-(pyridin-2-ylsulfonyl)cyclopropanecarboxamide derivatives and their use in the treatment of a cftr mediated disease	20181218
CN-113226464-A	N- (pyridin-2-ylsulfonyl) cyclopropanecarboxamide derivatives and their use in the treatment of CFTR mediated diseases	20181218
EP-3897832-A1	N-(pyridin-2-ylsulfonyl)cyclopropanecarboxamide derivatives and their use in the treatment of a cftr mediated disease	20181218
US-2019367736-A1	Deuterated fluorophores	20180529

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Related Functional Groups

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	34.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	95.118627878
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	8
Monoisotopic Mass:	95.118627878
Rotatable Bond Count:	0
Topological Polar Surface Area:	21.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9