2-(4-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile hydrochloride

• ChemBase ID: 54206
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: c1c(ccc(c1)C(N1CCOCC1)C#N)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(N1CCOCC1)C#N.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-16-12-4-2-11(3-5-12)13(10-14)15-6-8-17-9-7-15;/h2-5,13H,6-9H2,1H3;1H
• InChIKey: YWSMZWCTEAZODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile hydrochloride
• Synonyms: (4-Methoxy-phenyl)-morpholin-4-yl-acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11052435
• PubChem SID: 162058969
• PubChem CID: 50998889

CALCULATED PROPERTIES

• Acid pKa: 14.79582
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2849976
• LogD (pH = 7.4): 1.2863421
• Log P: 1.2863593
• Molar Refractivity: 64.9476 cm^3
• Polarizability: 25.220793 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%