3-Methoxypiperidine - CAS 4045-29-8

Catalog:	BB024506
Product Name:	3-Methoxypiperidine
CAS:	4045-29-8
Synonyms:	Piperidine, 3-methoxy-

Technical Data

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Computed Properties

IUPAC Name:	3-methoxypiperidine
Description:	3-methoxypiperidine (CAS# 4045-29-8) is used in the preparation of adenosine receptor antagonists.
Molecular Weight:	115.17
Molecular Formula:	C6H13NO
Canonical SMILES:	COC1CCCNC1
InChI:	InChI=1S/C6H13NO/c1-8-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
InChI Key:	MRWRHHSVHWCISU-UHFFFAOYSA-N
Boiling Point:	159-160°C at 748 Torr
Purity:	≥95%
Density:	0.93±0.1 g/cm3
Storage:	Store at 2-8°C, protect from light
MDL:	MFCD05022463
LogP:	0.71360

Publication Number	Title	Priority Date
WO-2021203016-A2	Protein-protein interaction stabilizers	20200403
EP-3821947-A1	Heterocyclic trpml1 agonists	20191113
WO-2021094974-A1	Heterocyclic trpml1 agonists	20191113
WO-2021061643-A1	METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION	20190923
KR-20210015730-A	Oxo-pyridine fused ring derivatives and pharmaceutical composition containing the same	20190802

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GHS Hazard Statement:	H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P301+P312, P304+P340, P312, P330, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	65.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	115.099714038
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	115.099714038
Rotatable Bond Count:	1
Topological Polar Surface Area:	21.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2