2,6-dimethyl pyridine-2,6-dicarboxylate

• ChemBase ID: 68056
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(cccc(n1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(n1)C(=O)OC
• InChI: InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3
• InChIKey: SNQQJEJPJMXYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl pyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl pyridine-2,6-dicarboxylate
• Synonyms: Dimethyl 2,6-pyridinedicarboxylate; dimethyl pyridine-2,6-dicarboxylate; 2,6-Pyridinedicarboxylic acid dimethyl ester; Pyridine-2,6-dicarboxylic acid dimethyl ester; Dimethyl pyridine-2,6-dicarboxylate; 2,6-dimethyl pyridine-2,6-dicarboxylate; Dimethyl 2,6-pyridinedicarboxylate; 2,6-吡啶二羧酸二甲酯; 吡啶-2,6-二羧酸二甲酯

Database IDs

• CAS Number: 5453-67-8
• EC Number: 226-697-3
• MDL Number: MFCD00134493
• PubChem SID: 24863237; 162033788
• PubChem CID: 79549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1342132
• LogD (pH = 7.4): 1.1342278
• Log P: 1.134228
• Molar Refractivity: 47.2077 cm^3
• Polarizability: 18.375013 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C; 121 - 125°C; 121-125 °C(lit.)
• Partition Coefficient: 0.478
• Hydrophobicity(logP): -0.01

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 37/38-41
• Safety Statements: 26; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H9NO4

DETAILS

Sigma Aldrich - 379336

Packaging
10, 50 g in glass bottle