3-phenylpyrrolidine

• ChemBase ID: 16629
• Molecular Formular: C10H13N
• Molecular Mass: 147.21692
• Monoisotopic Mass: 147.10479942
• SMILES: C1(c2ccccc2)CCNC1
• Canonical SMILES: C1NCC(C1)c1ccccc1
• InChI: InChI=1S/C10H13N/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-5,10-11H,6-8H2
• InChIKey: PRRFFTYUBPGHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyrrolidine
• IUPAC Traditional name: 3-phenylpyrrolidine
• Synonyms: 3-Phenyl-pyrrolidine; (Pyrrolidin-3-yl)benzene; 3-Phenylpyrrolidine

Database IDs

• CAS Number: 936-44-7
• MDL Number: MFCD01838169
• PubChem SID: 160979936
• PubChem CID: 3146743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5278814
• LogD (pH = 7.4): -1.369493
• Log P: 1.7116958
• Molar Refractivity: 46.801 cm^3
• Polarizability: 18.46428 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.722
• Hydrophobicity(logP): 1.934

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%