1-ethyl-4-(methoxycarbonyl)pyridin-1-ium iodide

• ChemBase ID: 146074
• Molecular Formular: C9H12INO2
• Molecular Mass: 293.10155
• Monoisotopic Mass: 292.99127663
• SMILES: CC[n+]1ccc(cc1)C(=O)OC.[I-]
• Canonical SMILES: COC(=O)c1cc[n+](cc1)CC.[I-]
• InChI: InChI=1S/C9H12NO2.HI/c1-3-10-6-4-8(5-7-10)9(11)12-2;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: NGEAJXXGUZQCPN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(methoxycarbonyl)pyridin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-4-(methoxycarbonyl)pyridin-1-ium iodide
• Synonyms: 1-Ethyl-4-(methoxycarbonyl)pyridinium iodide; 1-乙基-4-甲氧基羰基碘吡啶

Database IDs

• CAS Number: 1199-65-1
• MDL Number: MFCD00011996
• PubChem SID: 24859576; 162240273
• PubChem CID: 70984

CALCULATED PROPERTIES

• Acid pKa: 19.616348
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.82751
• LogD (pH = 7.4): -2.82751
• Log P: -2.82751
• Molar Refractivity: 46.8304 cm^3
• Polarizability: 17.707296 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °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: 97%
• Empirical Formula (Hill Notation): C9H12INO2

DETAILS

Sigma Aldrich - 326259

Packaging
5 g in glass bottle