Methyl isonicotinate

CAT: 0127-OR13188-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR13188-01Size:1 g

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CAS Number

2459-09-8

Synonyms

Methyl pyridine-4-carboxylate

MDL Number

MFCD00006427

Purity

95%

Smiles

COC(=O)c1ccncc1

Storage Conditions

Store at 2-8°C

Chemical Information

Methyl isonicotinate

CAS Number	2459-09-8
PubChem CID	227085
IUPAC Name	methyl pyridine-4-carboxylate
Molecular Formula	C7H7NO2
Molecular Weight	137.14
XLogP	0.9
Topological Polar Surface Area	39.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	119

SMILES

COC(=O)C1=CC=NC=C1

InChI

InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3

InChIKey

OLXYLDUSSBULGU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2459-09-8

CID: 227085

Formula: C7H7NO2

MW: 137.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	137.14
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	137.047678466
Monoisotopic Mass	137.047678466
Topological Polar Surface Area	39.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	119
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC200197	Methyl 3- (trifluoromethyl) isonicotinate
OR81417-01	Methyl 2- (hydroxymethyl) isonicotinate
OR305422	Methyl 2- (bromomethyl) isonicotinate
OR1054458	Methyl 2- (dimethylphosphoryl) isonicotinate
PC51205	Methyl 2- (difluoromethyl) isonicotinate
OR77011-01	Methyl 2- (cyclopropylsulfonyl) isonicotinate
PC49313-01	Methyl 2- (trifluoromethyl) isonicotinate
OR1006152	4- ((Nitrooxy) methyl) phenyl isonicotinate
OR82800-01	Methyl 2- (chloromethyl) isonicotinate hydrochloride
OR1052499-01	Methyl 2- ((tert-butoxycarbonyl) (methyl) amino) isonicotinate

Catalog	Name
017136	Methyl Isonicotinate
sc-484040	Methyl Isonicotinate-13C3
abx182521-01	Methyl 2-(hydroxymethyl)isonicotinate
PLB63905-01	Methyl 2- (bromomethyl) isonicotinate
ICA48117	Methyl 2- (hydroxymethyl) isonicotinate
454749-01	Methyl 2- (Boc-amino) isonicotinate
HY-157262	Methyl isonicotinate- (CH2) 2-COOH
sc-358318A	Methyl 3-[4- (fluoroanilino) carbonyl]isonicotinate
GQA22418-01	Methyl 2,6-bis (bromomethyl) isonicotinate
CZB59440-01	Methyl 2-chloro-6- (trifluoromethyl) isonicotinate