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

• ChemBase ID: 279467
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c1(c(Oc2ccc(N)cc2)nccn1)C#N
• Canonical SMILES: N#Cc1nccnc1Oc1ccc(cc1)N
• InChI: InChI=1S/C11H8N4O/c12-7-10-11(15-6-5-14-10)16-9-3-1-8(13)2-4-9/h1-6H,13H2
• InChIKey: BEUITBKNOPPNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16842961
• PubChem SID: 164335377
• PubChem CID: 54595298

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0388026
• LogD (pH = 7.4): 1.0455792
• Log P: 1.0456662
• Molar Refractivity: 58.3485 cm^3
• Polarizability: 21.855335 Å^3
• Polar Surface Area: 84.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.281

Product Information

• Purity: 95%