2-phenyl-2-(pyrrolidin-2-yl)acetonitrile hydrochloride

• ChemBase ID: 285154
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: C(C#N)(C1NCCC1)c1ccccc1.Cl
• Canonical SMILES: N#CC(c1ccccc1)C1CCCN1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c13-9-11(12-7-4-8-14-12)10-5-2-1-3-6-10;/h1-3,5-6,11-12,14H,4,7-8H2;1H
• InChIKey: NSZJZJLKYBGJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(pyrrolidin-2-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-phenyl-2-(pyrrolidin-2-yl)acetonitrile hydrochloride
• Synonyms: 2-phenyl-2-(pyrrolidin-2-yl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD21602500
• PubChem SID: 180670685
• PubChem CID: 73994665

CALCULATED PROPERTIES

• Acid pKa: 14.010423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1665164
• LogD (pH = 7.4): 0.45968202
• Log P: 1.7224212
• Molar Refractivity: 56.3374 cm^3
• Polarizability: 22.033535 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%