2-(4-aminophenoxy)pyridine-3-carbonitrile

• ChemBase ID: 254805
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1(c(C#N)cccn1)Oc1ccc(N)cc1
• Canonical SMILES: N#Cc1cccnc1Oc1ccc(cc1)N
• InChI: InChI=1S/C12H9N3O/c13-8-9-2-1-7-15-12(9)16-11-5-3-10(14)4-6-11/h1-7H,14H2
• InChIKey: CGFAIGKJTUSESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06825429
• PubChem SID: 164310715
• PubChem CID: 16774793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8681527
• LogD (pH = 7.4): 1.8773695
• Log P: 1.8774884
• Molar Refractivity: 60.8774 cm^3
• Polarizability: 22.732328 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%