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

• ChemBase ID: 41224
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: c1(c(cccn1)C#N)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ncccc1C#N
• InChI: InChI=1S/C14H10N2O2/c1-18-14(17)11-6-4-10(5-7-11)13-12(9-15)3-2-8-16-13/h2-8H,1H3
• InChIKey: SDYDEUJKFAVIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-cyanopyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(3-cyanopyridin-2-yl)benzoate
• Synonyms: Methyl 4-(3-cyano-2-pyridinyl)benzenecarboxylate

Database IDs

• MDL Number: MFCD04117812
• PubChem SID: 162045987
• PubChem CID: 2763856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6482103
• LogD (pH = 7.4): 2.648222
• Log P: 2.6482222
• Molar Refractivity: 66.4122 cm^3
• Polarizability: 26.642204 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 147 °C; 144-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%