methyl 4-[(3-aminopyridin-2-yl)oxy]benzoate

• ChemBase ID: 42640
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(Oc2ccc(C(=O)OC)cc2)ncccc1N
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ncccc1N
• InChI: InChI=1S/C13H12N2O3/c1-17-13(16)9-4-6-10(7-5-9)18-12-11(14)3-2-8-15-12/h2-8H,14H2,1H3
• InChIKey: PMGSZBRNKMBODO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-aminopyridin-2-yl)oxy]benzoate
• IUPAC Traditional name: methyl 4-[(3-aminopyridin-2-yl)oxy]benzoate
• Synonyms: Methyl 4-[(3-amino-2-pyridinyl)oxy]-benzenecarboxylate; methyl 4-[(3-amino-2-pyridinyl)oxy]benzenecarboxylate

Database IDs

• CAS Number: 353257-58-6
• MDL Number: MFCD02325527
• PubChem SID: 162047403
• PubChem CID: 2764527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.02458
• LogD (pH = 7.4): 2.0248654
• Log P: 2.0248692
• Molar Refractivity: 67.1811 cm^3
• Polarizability: 25.330208 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%