Methyl 5-Methylnicotinate - CAS 29681-45-6

Catalog:	BB020274
Product Name:	Methyl 5-Methylnicotinate
CAS:	29681-45-6
Synonyms:	5-methyl-3-pyridinecarboxylic acid methyl ester; methyl 5-methylpyridine-3-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 5-methylpyridine-3-carboxylate
Description:	A metabolite of Nicotine. Used for the synthesis of (5-methylpyridin-3-yl)methanol, a key intermediate of Rupatadine fumarate.
Molecular Weight:	151.16
Molecular Formula:	C8H9NO2
Canonical SMILES:	CC1=CN=CC(=C1)C(=O)OC
InChI:	InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
InChI Key:	KQILMMLAGGFMCM-UHFFFAOYSA-N
Boiling Point:	228.5 °C at 760 mmHg
Density:	1.104 g/cm³
Solubility:	Other solvents(Soluble) : Methanol
Appearance:	Solid
MDL:	MFCD01075739
LogP:	1.17660

Publication Number	Title	Priority Date
CN-113200910-A	Preparation method of rupatadine fumarate intermediate 5-methyl nicotinate methanol solution	20210519
CN-113264872-A	Preparation method of rupatadine fumarate intermediate 5-methyl-3-hydroxymethylpyridine	20210519
US-2019367457-A1	Oxopyridine derivatives useful as aminocarboxymuconate semialdehyde decarboxylase (acmsd) inhibitors	20161230
WO-2018125983-A1	Oxopyridine derivatives useful as aminocarboxymuconate semialdehyde decarboxylase (acmsd) inhibitors	20161230
US-2021094916-A1	Oxopyridine derivatives useful as aminocarboxymuconate semialdehyde decarboxylase (acmsd) inhibitors	20161230

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

GHS Hazard Statement:	H315 (100%): 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:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.063328530
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	151.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	39.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1