3,5-Pyridinedicarboxylic acid, 3,5-diethyl ester
Basic information
- CAS
4591-56-4- Standard SMILES
CCOC(=O)c1cncc(C(=O)OCC)c1- InChIKey
PGGQCHVPWSXPSI-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- 3,5-Pyridinedicarboxylic acid, 3,5-diethyl ester
- IUPAC
- diethyl pyridine-3,5-dicarboxylate
- English name
- Diethyl pyridine-3,5-dicarboxylate
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
Diethyl pyridine-3,5-dicarboxylate4591-56-4DTXSID20196656RefChem:10660353,5-Pyridinedicarboxylic acid, 3,5-diethyl esterDTXCID60119147224-982-7diethyl 3,5-pyridinedicarboxylateMFCD00085755pyridine-3,5-dicarboxylic acid diethyl ester3,5-diethyl pyridine-3,5-dicarboxylate3,5-Pyridinedicarboxylic acid, diethyl ester
Show more names
Diethyl 3,5-Pyridinedicarboxylate >3,5-pyridinedimacetic acidiethyl ester3,5-Pyridinedicarboxylic acid diethyl esterDiethyl pyridine-3,5-dicarboxylate, CAS 4591-56-4
Pyridine-3,5-dicarboxylic diethyl esterOprea1_7651883,5-diethoxycarbonyl pyridineSCHEMBL277284CCG-250389NSC 165814SY051285CS-0151775
Database identifiers
- CAS
4591-56-4- PubChem CID
- 78340
- DTXSID
DTXSID20196656- EC Number
- 224-982-7
- Nikkaji
- J297.836I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 49 to · 49.0 to 53.0 °C
- Boiling point
- 117 °C/0.5mmHg · 117°C/0.5mmHg(lit.)
- Density
- 1.165 · 1.165±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 1.37 · 1.37±0.20(Predicted)
- color
- White to Light yellow
- HS Code
- 2933.39 · 2933.39.9200
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933.39.9200
Chemistry & industry
Upstream & downstream products
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Related reactions
13 records
Compound notes
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