2,5-dimethyl pyridine-2,5-dicarboxylate

• ChemBase ID: 84467
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: n1c(ccc(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cn1)C(=O)OC
• InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-3-4-7(10-5-6)9(12)14-2/h3-5H,1-2H3
• InChIKey: TUGSJNQAIMFEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl pyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl pyridine-2,5-dicarboxylate
• Synonyms: Dimethyl pyridine-2,5-dicarboxylate; Methyl 6-methoxycarbonyl nicotinate; Dimethyl 2,5-pyridine dicarboxylate; 甲基 6-甲氧羰基烟酸; 2,5-吡啶-二羧酸二甲酯

Database IDs

• CAS Number: 881-86-7
• MDL Number: MFCD00034767
• PubChem SID: 24878448; 162071583
• PubChem CID: 234911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9483749
• LogD (pH = 7.4): 0.9483776
• Log P: 0.94837767
• Molar Refractivity: 47.5797 cm^3
• Polarizability: 18.370092 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-217 °C(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: 97%; 98%
• Empirical Formula (Hill Notation): C9H9NO4

DETAILS

Sigma Aldrich - 540234

Packaging
25 g in glass bottle