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

• ChemBase ID: 292084
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: O=C(OC)c1ccc(c2ccc(N)nc2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(nc1)N
• InChI: InChI=1S/C13H12N2O2/c1-17-13(16)10-4-2-9(3-5-10)11-6-7-12(14)15-8-11/h2-8H,1H3,(H2,14,15)
• InChIKey: PTTPOCCDBYFBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(6-aminopyridin-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(6-aminopyridin-3-yl)benzoate
• Synonyms: Methyl 4-(6-aminopyridin-3-yl)benzoate

Database IDs

• CAS Number: 222986-49-4
• MDL Number: MFCD06802149
• PubChem SID: 180677615
• PubChem CID: 22710768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3799614
• LogD (pH = 7.4): 2.1388366
• Log P: 2.1718073
• Molar Refractivity: 66.0765 cm^3
• Polarizability: 25.94153 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%