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

• ChemBase ID: 53702
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: C(=O)(c1cc(Oc2ccc(N)cc2)ccn1)NC
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccc(cc1)N
• InChI: InChI=1S/C13H13N3O2/c1-15-13(17)12-8-11(6-7-16-12)18-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3,(H,15,17)
• InChIKey: RXZZBPYPZLAEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide
• Synonyms: 4-(4-Aminophenoxy)-N-methylpyridine-2-carboxamide; 4-(4-Aminophenoxy)-N-methylpicolinamide; 4-(4-Aminophenoxy)-N-methyl-2-pyridinecarboxamide; 4-(4-Aminophenoxy)-N-methylpicolinamide; 4-[[2-(N-Methylcarbamoyl)-4-pyridyl]oxy]aniline; [4-(4-Aminophenoxy)(2-pyridyl)]-N-methylcarboxamide

Database IDs

• CAS Number: 284462-37-9
• MDL Number: MFCD08692047
• PubChem SID: 162058465
• PubChem CID: 16655129

CALCULATED PROPERTIES

• Acid pKa: 13.995762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8709977
• LogD (pH = 7.4): 0.8868947
• Log P: 0.8871013
• Molar Refractivity: 68.4454 cm^3
• Polarizability: 25.580072 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light-Brown Solid
• Melting Point: 110-112°C; LMS °C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - A618940

Sorafenib intermediate