4-Cyanotetrahydropyran - CAS 4295-99-2

Catalog:	BB025293
Product Name:	4-Cyanotetrahydropyran
CAS:	4295-99-2
Synonyms:	4-oxanecarbonitrile; oxane-4-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	oxane-4-carbonitrile
Description:	4-Cyanotetrahydropyran (CAS# 4295-99-2) is used in preparation of substituted Amide compounds as farnesoid X receptor modulators.
Molecular Weight:	111.14
Molecular Formula:	C6H9NO
Canonical SMILES:	C1COCCC1C#N
InChI:	InChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
InChI Key:	RLZJFTOYCVIYLE-UHFFFAOYSA-N
Boiling Point:	224 °C at 760 mmHg
Density:	1.01 g/cm³
MDL:	MFCD08690357
LogP:	0.93658

Publication Number	Title	Priority Date
WO-2021170774-A1	New macrocyclic compounds, a process for their preparation and pharmaceutical compositions containing them	20200228
WO-2021133896-A1	Transcriptional enhanced associate doman (tead) transcription factor inhibitors and uses thereof	20191224
WO-2021119249-A1	Cyclophilin d inhibitors and uses thereof	20191210
CN-112876419-A	Allylamine derivatives, process for producing the same and use thereof	20191129
US-2021147360-A1	Ssao inhibitors and use thereof	20191029

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Related Functional Groups

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	107
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.068413911
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	111.068413911
Rotatable Bond Count:	0
Topological Polar Surface Area:	33 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3