3-oxo-3-[4-(pyrrolidin-1-yl)phenyl]propanenitrile

• ChemBase ID: 43144
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: N1(c2ccc(C(=O)CC#N)cc2)CCCC1
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C13H14N2O/c14-8-7-13(16)11-3-5-12(6-4-11)15-9-1-2-10-15/h3-6H,1-2,7,9-10H2
• InChIKey: MQEWNXVQQGJDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-[4-(pyrrolidin-1-yl)phenyl]propanenitrile
• IUPAC Traditional name: 3-oxo-3-[4-(pyrrolidin-1-yl)phenyl]propanenitrile
• Synonyms: 3-Oxo-3-[4-(1-pyrrolidinyl)phenyl]propanenitrile

Database IDs

• CAS Number: 887595-01-9
• MDL Number: MFCD07786223
• PubChem SID: 162047907
• PubChem CID: 40148054

CALCULATED PROPERTIES

• Acid pKa: 9.220846
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9908427
• LogD (pH = 7.4): 1.988354
• Log P: 1.994912
• Molar Refractivity: 63.7538 cm^3
• Polarizability: 23.519318 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%