2-(4-amino-3-methylphenoxy)pyridine-3-carbonitrile

• ChemBase ID: 257031
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(c(C#N)cccn1)Oc1cc(c(cc1)N)C
• Canonical SMILES: N#Cc1cccnc1Oc1ccc(c(c1)C)N
• InChI: InChI=1S/C13H11N3O/c1-9-7-11(4-5-12(9)15)17-13-10(8-14)3-2-6-16-13/h2-7H,15H2,1H3
• InChIKey: HTYJKVGGVLVPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-methylphenoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-amino-3-methylphenoxy)pyridine-3-carbonitrile
• Synonyms: 2-(4-amino-3-methylphenoxy)nicotinonitrile

Database IDs

• MDL Number: MFCD09046024
• PubChem SID: 164312941
• PubChem CID: 16773663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3836265
• LogD (pH = 7.4): 2.3908172
• Log P: 2.3909097
• Molar Refractivity: 65.9186 cm^3
• Polarizability: 24.497076 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%