5-(4-chloro-3-ethylphenoxy)pyrazine-2-carbonitrile

• ChemBase ID: 240428
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: N#Cc1ncc(nc1)Oc1cc(c(cc1)Cl)CC
• Canonical SMILES: CCc1cc(ccc1Cl)Oc1cnc(cn1)C#N
• InChI: InChI=1S/C13H10ClN3O/c1-2-9-5-11(3-4-12(9)14)18-13-8-16-10(6-15)7-17-13/h3-5,7-8H,2H2,1H3
• InChIKey: SZHAXDZXCAXPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-ethylphenoxy)pyrazine-2-carbonitrile
• IUPAC Traditional name: 5-(4-chloro-3-ethylphenoxy)pyrazine-2-carbonitrile
• Synonyms: 5-(4-chloro-3-ethylphenoxy)pyrazine-2-carbonitrile

Database IDs

• MDL Number: MFCD20153090
• PubChem SID: 164296338
• PubChem CID: 64272147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.436627
• LogD (pH = 7.4): 3.436627
• Log P: 3.436627
• Molar Refractivity: 68.0951 cm^3
• Polarizability: 26.18892 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.249

Product Information

• Purity: 95%