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

• ChemBase ID: 283312
• Molecular Formular: C13H15Cl2N3O2
• Molecular Mass: 316.1831
• Monoisotopic Mass: 315.0541321
• SMILES: C(=O)(c1cc(Oc2ccc(N)cc2)ccn1)NC.Cl.Cl
• Canonical SMILES: CNC(=O)c1nccc(c1)Oc1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C13H13N3O2.2ClH/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);2*1H
• InChIKey: UVHIFUDHRHLAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501977
• PubChem SID: 180668843
• PubChem CID: 54595720

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

• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%