ethyl pyridine-4-carboxylate

• ChemBase ID: 78464
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccncc1
• InChI: InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3
• InChIKey: MCRPKBUFXAKDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pyridine-4-carboxylate
• IUPAC Traditional name: isonicotinic acid, ethyl ester
• Synonyms: Ethyl pyridine-4-carboxylate; Ethyl isonicotinate; Ethyl isonicotinate; Isonicotinic acid ethyl ester; 异烟酸乙酯

Database IDs

• CAS Number: 1570-45-2
• EC Number: 216-379-2
• MDL Number: MFCD00006428
• Beilstein Number: 122942
• Merck Index: 145187
• PubChem SID: 162043231; 24846672
• PubChem CID: 15291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1125438
• LogD (pH = 7.4): 1.1158164
• Log P: 1.1158583
• Molar Refractivity: 40.675 cm^3
• Polarizability: 15.700501 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble; methanol: soluble
• Boiling Point: 220°C; 92 °C/8 mmHg(lit.); 92°C
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C; 88°C
• Density: 1.008; 1.009; 1.009 g/mL at 25 °C(lit.)
• Refractive Index: 1.5010; n20/D 1.501; n20/D 1.501(lit.)
• Fluorescence: λex 360 nm; λem 450 nm in H2O

Safety Information

• Storage Warning: Irritant
• RTECS: NS1450000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

MP Biomedicals - 05204887

MP Biomedicals Rare Chemical collection