(2S)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine

• ChemBase ID: 141371
• Molecular Formular: C21H27N
• Molecular Mass: 293.44578
• Monoisotopic Mass: 293.21434987
• SMILES: Cc1cc(cc(c1)C(c1cc(cc(c1)C)C)[C@@H]1CCCN1)C
• Canonical SMILES: Cc1cc(cc(c1)C)C(c1cc(C)cc(c1)C)[C@@H]1CCCN1
• InChI: InChI=1S/C21H27N/c1-14-8-15(2)11-18(10-14)21(20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20-22H,5-7H2,1-4H3/t20-/m0/s1
• InChIKey: PHKHWUVAUXBNPC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine
• IUPAC Traditional name: (2S)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine
• Synonyms: (S)-2-[Bis(3,5-dimethylphenyl)methyl]pyrrolidine; (S)-2-[双(3,5-二甲苯基)甲基]吡咯烷

Database IDs

• CAS Number: 553638-66-7
• MDL Number: MFCD09750439
• PubChem SID: 162235605; 24885058
• PubChem CID: 11346903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5976467
• LogD (pH = 7.4): 2.694485
• Log P: 5.8382826
• Molar Refractivity: 96.0036 cm^3
• Polarizability: 37.013416 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 97-101 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Optical Purity: ee: ≥99.5% (HPLC)
• Empirical Formula (Hill Notation): C19H36N2O8

DETAILS

Sigma Aldrich - 669520

Packaging
100, 500 mg in poly bottle