methyl 2-(3-cyanopyridin-4-yl)acetate

• ChemBase ID: 289165
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=C(OC)Cc1c(C#N)cncc1
• Canonical SMILES: COC(=O)Cc1ccncc1C#N
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)4-7-2-3-11-6-8(7)5-10/h2-3,6H,4H2,1H3
• InChIKey: NWUXXKOZANWHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-cyanopyridin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(3-cyanopyridin-4-yl)acetate
• Synonyms: Methyl 2-(3-cyanopyridin-4-yl)acetate

Database IDs

• CAS Number: 124870-33-3
• PubChem SID: 180674696
• PubChem CID: 53419517

CALCULATED PROPERTIES

• Acid pKa: 19.9527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3952855
• LogD (pH = 7.4): 0.3953116
• Log P: 0.39531192
• Molar Refractivity: 45.6994 cm^3
• Polarizability: 17.573687 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%