3,5-diethyl 2,6-dimethylpyridine-3,5-dicarboxylate

• ChemBase ID: 150019
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: CCOC(=O)c1cc(c(nc1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C(=O)OCC)c(nc1C)C
• InChI: InChI=1S/C13H17NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h7H,5-6H2,1-4H3
• InChIKey: DIIWSYPKAJVXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 2,6-dimethylpyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 2,6-dimethylpyridine-3,5-dicarboxylate
• Synonyms: Diethyl 2,6-dimethylpyridine-3,5-dicarboxylate; 2,6-二甲基吡啶-3,5-二甲酸二乙酯

Database IDs

• CAS Number: 1149-24-2
• MDL Number: MFCD00023506
• PubChem SID: 162244181; 24847414
• PubChem CID: 245983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7347598
• LogD (pH = 7.4): 1.7388314
• Log P: 1.7388836
• Molar Refractivity: 66.6319 cm^3
• Polarizability: 25.529577 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C(lit.)
• Boiling Point: 208 °C/40 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H17NO4

DETAILS

Sigma Aldrich - 120251

Packaging
5 g in glass bottle