methyl 2-(pyridin-4-yl)acetate

• ChemBase ID: 255336
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(Cc1ccncc1)OC
• Canonical SMILES: COC(=O)Cc1ccncc1
• InChI: InChI=1S/C8H9NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h2-5H,6H2,1H3
• InChIKey: ZOKQLMMQYVXILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyridin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(pyridin-4-yl)acetate
• Synonyms: methyl pyridin-4-ylacetate; methyl 2-(pyridin-4-yl)acetate

Database IDs

• CAS Number: 29800-89-3
• MDL Number: MFCD00972014
• PubChem SID: 164311246
• PubChem CID: 122482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.426246
• LogD (pH = 7.4): 0.53753775
• Log P: 0.53921574
• Molar Refractivity: 39.9778 cm^3
• Polarizability: 15.722795 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.323

Product Information

• Purity: 95%; 97%