3,4-diethyl pyridine-3,4-dicarboxylate

• ChemBase ID: 158746
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: CCOC(=O)c1ccncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnccc1C(=O)OCC
• InChI: InChI=1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-7-9(8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: SIOSRDUNOOIMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl pyridine-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl pyridine-3,4-dicarboxylate
• Synonyms: Pyridine-3,4-dicarboxylic acid diethyl ester; Diethyl pyridine-3,4-dicarboxylate; Cinchomeronic ester; Diethyl 3,4-pyridinedicarboxylate; 3,4-吡啶二羧酸二乙酯

Database IDs

• CAS Number: 1678-52-0
• MDL Number: MFCD00012349
• PubChem SID: 24858782; 162252882
• PubChem CID: 676160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4760476
• LogD (pH = 7.4): 1.476142
• Log P: 1.4761432
• Molar Refractivity: 57.4489 cm^3
• Polarizability: 22.017124 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172 °C/21 mmHg(lit.); 172°C/21mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.145; 1.145 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H13NO4

DETAILS

Sigma Aldrich - 310212

Packaging
5 g in glass bottle