2,3-Dimethyl 2,3-pyridinedicarboxylate

HCID 69058

Notes Reactions

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Basic information

CAS: 605-38-9
Standard SMILES: COC(=O)c1cccnc1C(=O)OC
InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N
Molecular formula: C9H9NO4
Average molar mass: 195.17 g/mol
Monoisotopic mass: 195.05315777

Names & identifiers

Preferred name: 2,3-Dimethyl 2,3-pyridinedicarboxylate
IUPAC: dimethyl pyridine-2,3-dicarboxylate
English name: 2,3-Pyridinedicarboxylic acid dimethyl ester
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

605-38-9Dimethyl 2,3-pyridinedicarboxylate2,3-Pyridinedicarboxylic acid, dimethyl esterMQDMEMethylquinolinic acid, 2,3-dimethyl ester2,3-Dimethyl methylquinolinate72P05L7R5RDTXSID60209234RefChem:818690DTXCID801317252,3-Dimethyl 2,3-pyridinedicarboxylateDimethyl pyridine-2,3-dicarboxylate

Show more names

inic acid, 2,3-dimethyLQuinolinic acid dimethylDimethylpyridine dicarboxylate2-amino-5-pyrimidinecarboxamideDimethyl2,3-Pyridinedicarboxylate>

2,3-Pyridinedicarboxylic acid dimethyl esterDimethyl quinolinate2,3-dimethyl pyridine-2,3-dicarboxylate2,3-Bis(methoxycarbonyl)pyridineMFCD00186549Quinolinic Acid Dimethyl EsterNSC 17026NSC-17026

Database identifiers

CAS: 605-38-9
PubChem CID: 69058
DTXSID: DTXSID60209234
UNII: 72P05L7R5R
EC Number: 611-985-7
Nikkaji: J117.523H

Properties

Computed structural properties

XLogP: 0.9
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: 229

Experimental & physicochemical properties

Kovats Retention Index1519.7

Physicochemical properties

Melting point: 56 °C · 56°C
Boiling point: 262.3 · 262.3±20.0 °C(Predicted)
Density: 1.231 · 1.231±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: Solid
pka: -0.83 · -0.83±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3
InChIKey: YLGIBCYHQZTFQL-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC=C1C(OC)=O
CAS DataBase Reference: 605 · 605-38-9(CAS DataBase Reference)
FDA UNII: 72 P05L7R5R · 72P05L7R5R
NIST Chemistry Reference: 2 · 2,3-Pyridinedicarboxylic acid, dimethyl ester(605-38-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): 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 40 reports by companies from 3 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.