Dimethyl pyridine-2,6-carboxylate

DIMETHYL PYRIDINE-2,6-DICARBOXYLATE · 20g · dimethyl pyridine-2,6-carboxylate · 2,6-Pyridine Dicarboxylic Acid Methyl Ester · 2,6-PYRIDINEDICARBOXYLIC ACID DIMETHYL ESTER · Pyridine-2,6-dicarboxylic acid dimethyl ester · AKOS 90661 · 20G/100G/1KG

https://huagongshe.com/en/chemical/79549

Dimethyl pyridine-2,6-carboxylate molecular structure

Identifiers & Physical Properties

CAS No.	5453-67-8
Molecular formula	C9H9NO4
Average molar mass	195.17 g/mol
Monoisotopic mass	195.05315777 g/mol
SMILES	COC(=O)c1cccc(C(=O)OC)n1
InChIKey	SNQQJEJPJMXYTR-UHFFFAOYSA-N
PubChem CID	79549
ChEMBL	CHEMBL72405
EC No.	226-697-3
DTXSID	DTXSID40202940

Chemical & Physical Properties

XLogP	1.2
Topological polar surface area	65.5
Hydrogen bond donors	0
Hydrogen bond acceptors	5
Rotatable bonds	4
Heavy atoms	14
Formal charge	0
Complexity	207
Melting point	121-125 °C(lit.)
Boiling point	100 °C(Press: 0.005 Torr)
Density	1.231±0.06 g/cm3(Predicted)
Storage conditions	Inert atmosphere,Room Temperature
Solubility	ChloroformSoluble in water(14 g/L) (25°C). Soluble in chloroform.
pKa (acidity coefficient)	-0.46±0.10(Predicted)
Physical state	Solid
Color	Off-White
InChI	InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3
InChIKey	SNQQJEJPJMXYTR-UHFFFAOYSA-N
SMILES	C1(C(OC)=O)=NC(C(OC)=O)=CC=C1
CAS DataBase Reference	5453-67-8(CAS DataBase Reference)
FDA UNII	YA2DJW5CFY
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS05,GHS07
Signal word	Danger
GHS hazard statements	H315-H318-H335
GHS precautionary statements	P261-P280-P305+P351+P338
Personal protective equipment (PPE)	dust mask type N95 (US), Eyeshields, Gloves
Hazard symbols	Xi
Risk statements (R)	37/38-41
Safety statements (S)	26-39
Water hazard class (WGK)	3
Customs code	29333990
Storage class	11 - Combustible Solids
Hazard class	Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & Regulations

GHS classification	DangerH315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (90.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Skin Irrit. 2 (90.9%)Eye Dam. 1 (90.9%)STOT SE 3 (90.9%)
Personal protective equipment (PPE)	dust mask type N95 (US), Eyeshields, Gloves
Water hazard class (WGK)	3
Customs code	29333990
Risk statements (R)	37/38-41
Signal word	Danger
GHS pictogram	GHS05,GHS07
Hazard symbols	Xi
Safety statements (S)	26-39
Storage class	11 - Combustible Solids
GHS hazard statements	H315-H318-H335
Hazard class	Eye Dam. 1Skin Irrit. 2STOT SE 3
GHS precautionary statements

Applications & Uses

Uses

Dimethyl 2,6-pyridinedicarboxylate may be used in the synthesis of:ditopic macrocycle having two xylyl rings linked by diethylene glycol and 2,6-pyridinediamide spacers, which acts as host molecule capable of forming complexes with diphenylurea derivativesN,N′-bis(2-aminoethyl)dipicoloinic acid diamide Schiff base1,1′-(2,6-bispyridyl)bis-3-(9-ethylcarbazole-3-yl)-1,3-propanedione

General Description

The standard molar enthalpy of formation for dimethyl 2,6-pyridinedicarboxylate (dimethylpyridine-2,6-dicarboxylate) has been calculated from the standard molar enthalpy of combustion, which was measured by a static bomb calorimeter.