4-(2-aminophenoxy)-N-methylpyridine-2-carboxamide

• ChemBase ID: 286400
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: C(=O)(c1cc(Oc2c(N)cccc2)ccn1)NC
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccccc1N
• InChI: InChI=1S/C13H13N3O2/c1-15-13(17)11-8-9(6-7-16-11)18-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3,(H,15,17)
• InChIKey: SPPHZSPCIPWKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminophenoxy)-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-(2-aminophenoxy)-N-methylpyridine-2-carboxamide
• Synonyms: 4-(2-aminophenoxy)-N-methylpyridine-2-carboxamide

Database IDs

• MDL Number: MFCD12424734
• PubChem SID: 180671931
• PubChem CID: 43517755

CALCULATED PROPERTIES

• Acid pKa: 13.993196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88591343
• LogD (pH = 7.4): 0.8870862
• Log P: 0.8871013
• Molar Refractivity: 68.4454 cm^3
• Polarizability: 25.582117 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.509

Product Information

• Purity: 95%