tert-butyl 3-(3-methylpyridin-2-yl)benzoate

• ChemBase ID: 293290
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: O=C(OC(C)(C)C)c1cccc(c2ncccc2C)c1
• Canonical SMILES: O=C(c1cccc(c1)c1ncccc1C)OC(C)(C)C
• InChI: InChI=1S/C17H19NO2/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4/h5-11H,1-4H3
• InChIKey: VNFCTMXMAKNWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-methylpyridin-2-yl)benzoate
• IUPAC Traditional name: tert-butyl 3-(3-methylpyridin-2-yl)benzoate
• Synonyms: tert-Butyl 3-(3-methylpyridin-2-yl)benzoate

Database IDs

• CAS Number: 1083057-12-8
• PubChem SID: 180678821
• PubChem CID: 57516851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2800164
• LogD (pH = 7.4): 4.3584023
• Log P: 4.359507
• Molar Refractivity: 79.5374 cm^3
• Polarizability: 32.128296 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%