methyl 4-(5-aminopyridin-2-yl)benzoate

• ChemBase ID: 41753
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: n1c(c2ccc(C(=O)OC)cc2)ccc(c1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cn1)N
• InChI: InChI=1S/C13H12N2O2/c1-17-13(16)10-4-2-9(3-5-10)12-7-6-11(14)8-15-12/h2-8H,14H2,1H3
• InChIKey: CUVFODCVMGKLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-aminopyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-aminopyridin-2-yl)benzoate
• Synonyms: Methyl 4-(5-amino-2-pyridinyl)benzenecarboxylate; Methyl 4-(5-aminopyridin-2-yl)benzenecarboxylate

Database IDs

• CAS Number: 223127-54-6
• MDL Number: MFCD06411623
• PubChem SID: 162046516
• PubChem CID: 2764098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9140223
• LogD (pH = 7.4): 1.9625422
• Log P: 1.9632001
• Molar Refractivity: 65.391 cm^3
• Polarizability: 25.944143 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 192 °C; 189-192°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%