2,6-dibutyl pyridine-2,6-dicarboxylate

• ChemBase ID: 138379
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: CCCCOC(=O)c1cccc(n1)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)c1cccc(n1)C(=O)OCCCC
• InChI: InChI=1S/C15H21NO4/c1-3-5-10-19-14(17)12-8-7-9-13(16-12)15(18)20-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3
• InChIKey: SJGUKBIVRJZPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibutyl pyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dibutyl pyridine-2,6-dicarboxylate
• Synonyms: Dibutyl 2,6-pyridinedicarboxylate; 2,6-吡啶二羧酸二丁酯

Database IDs

• CAS Number: 41727-17-7
• EC Number: 255-519-7
• MDL Number: MFCD00023480
• PubChem SID: 162232635
• PubChem CID: 96561

CALCULATED PROPERTIES

• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7820117
• LogD (pH = 7.4): 3.7820258
• Log P: 3.782026
• Molar Refractivity: 74.9549 cm^3
• Polarizability: 29.354624 Å^3

PROPERTIES

Physical Property

• Melting Point: 66-68 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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): C15H21NO4