4-chloro-2-[(oxolan-3-ylmethyl)amino]benzonitrile

• ChemBase ID: 273273
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1(c(C#N)ccc(c1)Cl)NCC1COCC1
• Canonical SMILES: N#Cc1ccc(cc1NCC1COCC1)Cl
• InChI: InChI=1S/C12H13ClN2O/c13-11-2-1-10(6-14)12(5-11)15-7-9-3-4-16-8-9/h1-2,5,9,15H,3-4,7-8H2
• InChIKey: AMVNTLKGMQOQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(oxolan-3-ylmethyl)amino]benzonitrile
• IUPAC Traditional name: 4-chloro-2-[(oxolan-3-ylmethyl)amino]benzonitrile
• Synonyms: 4-chloro-2-[(oxolan-3-ylmethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD12118994
• PubChem SID: 164329183
• PubChem CID: 43681666

CALCULATED PROPERTIES

• Acid pKa: 18.058205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9241065
• LogD (pH = 7.4): 1.9249293
• Log P: 1.9249398
• Molar Refractivity: 65.3719 cm^3
• Polarizability: 24.349169 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.417

Product Information

• Purity: 95%