6-(3-aminophenoxy)pyridine-3-carbonitrile

• ChemBase ID: 278625
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: N#Cc1cnc(Oc2cc(N)ccc2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)Oc1cccc(c1)N
• InChI: InChI=1S/C12H9N3O/c13-7-9-4-5-12(15-8-9)16-11-3-1-2-10(14)6-11/h1-6,8H,14H2
• InChIKey: LRRQLOGRXRSCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-aminophenoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(3-aminophenoxy)pyridine-3-carbonitrile
• Synonyms: 6-(3-aminophenoxy)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD11650927
• PubChem SID: 164334535
• PubChem CID: 43363900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8743694
• LogD (pH = 7.4): 1.8774489
• Log P: 1.8774884
• Molar Refractivity: 60.8774 cm^3
• Polarizability: 22.730978 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%