methyl 3-(pyridin-3-yl)propanoate

• ChemBase ID: 302399
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: COC(=O)CCc1cccnc1
• Canonical SMILES: COC(=O)CCc1cccnc1
• InChI: InChI=1S/C9H11NO2/c1-12-9(11)5-4-8-3-2-6-10-7-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: FQRRQPZYIYAPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyridin-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(pyridin-3-yl)propanoate
• Synonyms: 3-(3-Pyridyl)propionic acid methyl ester; Methyl 3-(3-pyridyl)propionate; 3-(3-吡啶)丙酸甲酯

Database IDs

• CAS Number: 84199-98-4
• EC Number: 000-000-0
• MDL Number: MFCD01075660
• Beilstein Number: 132852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8919199
• LogD (pH = 7.4): 0.982463
• Log P: 0.9837844
• Molar Refractivity: 44.5788 cm^3
• Polarizability: 17.561247 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134°C/12mm
• Refractive Index: 1.5010

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%