Methyl isonipecotate - CAS 2971-79-1

Catalog:	BB020290
Product Name:	Methyl isonipecotate
CAS:	2971-79-1
Synonyms:	methyl piperidine-4-carboxylate

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Computed Properties

IUPAC Name:	methyl piperidine-4-carboxylate
Description:	Methyl isonipecotate (CAS# 2971-79-1) is a an ester derivative of 4-piperidinecarboxylic acid used as a reagent in the organic synthesis of neurochemicals, antibacterials and other biologically active compounds.
Molecular Weight:	143.18
Molecular Formula:	C7H13NO2
Canonical SMILES:	COC(=O)C1CCNCC1
InChI:	InChI=1S/C7H13NO2/c1-10-7(9)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3
InChI Key:	RZVWBASHHLFBJF-UHFFFAOYSA-N
Boiling Point:	193.8 ℃ at 760 mmHg
Purity:	98 %
Density:	1.06 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00190578
LogP:	0.70200

Publication Number	Title	Priority Date
CN-113292503-A	Preparation method of 2-bromo-3-aminonaphthoquinone compound	20210522
CN-113372263-A	Preparation method of 2-chloro-3-aminonaphthoquinone compound	20210521
CN-112028809-A	Preparation method of 3-amino-4-phenylseleno maleimide compound	20200812
CN-111606843-A	Synthetic method of 2-phenylseleno-3-amino-1, 4-naphthoquinone	20200617
CN-111606842-A	Preparation method of 2- (4-piperidyl) -2-propanol and hydrochloride thereof	20200527

PMID	Publication Date	Title	Journal
20936789	20101111	Aminopyrazine inhibitors binding to an unusual inactive conformation of the mitotic kinase Nek2: SAR and structural characterization	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (93.02%): 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:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	143.094628657
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	143.094628657
Rotatable Bond Count:	2
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4