bis(3,5-dimethylphenyl)(2S)-pyrrolidin-2-ylmethanol

• ChemBase ID: 140438
• Molecular Formular: C21H27NO
• Molecular Mass: 309.44518
• Monoisotopic Mass: 309.20926449
• SMILES: Cc1cc(cc(c1)C(c1cc(cc(c1)C)C)([C@@H]1CCCN1)O)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(c1cc(C)cc(c1)C)([C@@H]1CCCN1)O
• InChI: InChI=1S/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/m0/s1
• InChIKey: MXIOBZPVLNQGIU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3,5-dimethylphenyl)(2S)-pyrrolidin-2-ylmethanol
• IUPAC Traditional name: bis(3,5-dimethylphenyl)(2S)-pyrrolidin-2-ylmethanol
• Synonyms: (S)-(-)-2-[Bis(3,5-dimethylphenyl)hydroxymethyl]pyrrolidine; (S)-α,α-Bis(3,5-dimethylphenyl)-2-pyrrolidinemethanol; (S)-(-)-2-[双(3,5-二甲苯基)羟甲基]吡咯烷; (S)-α,α-双(3,5-二甲苯基)-2-吡咯烷甲醇

Database IDs

• CAS Number: 131180-63-7
• MDL Number: MFCD10566962
• PubChem SID: 162234682
• PubChem CID: 11616543

CALCULATED PROPERTIES

• Acid pKa: 12.974904
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6948484
• LogD (pH = 7.4): 2.0420437
• Log P: 4.9300323
• Molar Refractivity: 97.3477 cm^3
• Polarizability: 37.649788 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99% (HPLC)
• Optical Purity: enantiomeric ratio: 97.5% (HPLC)
• Empirical Formula (Hill Notation): C21H27NO

DETAILS

Sigma Aldrich - 670731

Packaging
500 mg in glass bottle