methyl 2,6-bis[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate

• ChemBase ID: 141615
• Molecular Formular: C21H17N3O6
• Molecular Mass: 407.37618
• Monoisotopic Mass: 407.11173528
• SMILES: COC(=O)c1ccnc(c1)c1cc(cc(n1)c1cc(ccn1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nc(c1)c1nccc(c1)C(=O)OC)c1nccc(c1)C(=O)OC
• InChI: InChI=1S/C21H17N3O6/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2/h4-11H,1-3H3
• InChIKey: YDXTYOYBYASPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-bis[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2,6-bis[4-(methoxycarbonyl)pyridin-2-yl]pyridine-4-carboxylate
• Synonyms: Trimethyl 2,2′:6′,2″-terpyridine-4,4′,4″-tricarboxylate; 2,2′:6′,2″-三联吡啶-4,4′,4″-三羧酸三甲酯

Database IDs

• CAS Number: 330680-46-1
• MDL Number: MFCD11042545
• PubChem SID: 162235849
• PubChem CID: 66776557

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.168457
• LogD (pH = 7.4): 3.1685107
• Log P: 3.1685114
• Molar Refractivity: 104.4476 cm^3
• Polarizability: 42.822914 Å^3
• Polar Surface Area: 117.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.5% (HPLC); 98%
• Empirical Formula (Hill Notation): C21H17N3O6

DETAILS

Sigma Aldrich - 690163

Packaging
100 mg in poly bottle
500 mg in poly tube