4-chloro-2-[(oxan-4-yl)amino]benzonitrile

• ChemBase ID: 270182
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1(c(C#N)ccc(c1)Cl)NC1CCOCC1
• Canonical SMILES: N#Cc1ccc(cc1NC1CCOCC1)Cl
• InChI: InChI=1S/C12H13ClN2O/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2
• InChIKey: CGGPCPASTXDYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(oxan-4-yl)amino]benzonitrile
• IUPAC Traditional name: 4-chloro-2-(oxan-4-ylamino)benzonitrile
• Synonyms: 4-chloro-2-(oxan-4-ylamino)benzonitrile

Database IDs

• MDL Number: MFCD12118927
• PubChem SID: 164326092
• PubChem CID: 43681465

CALCULATED PROPERTIES

• Acid pKa: 17.125721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8668084
• LogD (pH = 7.4): 1.867344
• Log P: 1.8673509
• Molar Refractivity: 65.2537 cm^3
• Polarizability: 24.349045 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%