ethyl 4-(6-aminopyridin-3-yl)benzoate

• ChemBase ID: 290937
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: O=C(OCC)c1ccc(c2ccc(N)nc2)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)c1ccc(nc1)N
• InChI: InChI=1S/C14H14N2O2/c1-2-18-14(17)11-5-3-10(4-6-11)12-7-8-13(15)16-9-12/h3-9H,2H2,1H3,(H2,15,16)
• InChIKey: PVTSDRPHLCKQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(6-aminopyridin-3-yl)benzoate
• IUPAC Traditional name: ethyl 4-(6-aminopyridin-3-yl)benzoate
• Synonyms: Ethyl 4-(6-aminopyridin-3-yl)benzoate

Database IDs

• CAS Number: 1314987-69-3
• PubChem SID: 180676468
• PubChem CID: 54758777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7367903
• LogD (pH = 7.4): 2.4956467
• Log P: 2.5286152
• Molar Refractivity: 70.8251 cm^3
• Polarizability: 27.786734 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%