Dimethyl pyridine-2,6-carboxylate (HCID 79549)

Names & identifiers

Preferred name: Dimethyl pyridine-2,6-carboxylate
IUPAC: dimethyl pyridine-2,6-dicarboxylate
English name: Dimethyl 2,6-Pyridinedicarboxylate
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

2,6-Pyridinedicarboxylic acid, dimethyl esterDimethyl pyridine-2,6-carboxylateYA2DJW5CFYDTXSID40202940EINECS 226-697-3NSC-18855AI3-175922,6-Pyridinedicarboxylic acid, 2,6-dimethyl esterNSC 18855RefChem:588310DTXCID70125431226-697-3

Show more names

20g2,6-Pyridine Dicarboxylic Acid Methyl EsterAKOS 9066120G/100G/1KGRARECHEM AL BF 0203Dimethyl2,6-pyridin

5453-67-8dimethyl pyridine-2,6-dicarboxylateDimethyl 2,6-pyridinedicarboxylate2,6-dimethyl pyridine-2,6-dicarboxylateMFCD001344932,6-Pyridinedicarboxylic Acid Dimethyl EsterPyridine-2,6-dicarboxylic acid dimethyl esterDipicolinic Acid Dimethyl Ester

Database identifiers

CAS: 5453-67-8
PubChem CID: 79549
DTXSID: DTXSID40202940
ChEMBL: CHEMBL72405
UNII: YA2DJW5CFY
EC Number: 226-697-3
Nikkaji: J117.526B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 121 · 121-125 °C(lit.)
Boiling point: 100 °C · 100 °C(Press: 0.005 Torr)
Density: 1.231 · 1.231±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform
pka: -0.46 · -0.46±0.10(Predicted)
form: Solid
color: Off-White
Water Solubility: Soluble in water(14 g/L) (25°C). Soluble in chloroform.
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 · 5453-67-8(CAS DataBase Reference)
FDA UNII: 2 DJW5CFY · YA2DJW5CFY
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (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 exposure; Respiratory 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 information

Hazard Classes and CategoriesSkin Irrit. 2 (90.9%)；Eye Dam. 1 (90.9%)；STOT SE 3 (90.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesDimethyl 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 DescriptionThe 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.