(2R)-2-[bis(3,5-dimethylphenyl)(methoxy)methyl]pyrrolidine hydrochloride

• ChemBase ID: 141367
• Molecular Formular: C22H30ClNO
• Molecular Mass: 359.9327
• Monoisotopic Mass: 359.20159227
• SMILES: Cc1cc(cc(c1)C(c1cc(cc(c1)C)C)([C@H]1CCCN1)OC)C.Cl
• Canonical SMILES: COC(c1cc(C)cc(c1)C)(c1cc(C)cc(c1)C)[C@H]1CCCN1.Cl
• InChI: InChI=1S/C22H29NO.ClH/c1-15-9-16(2)12-19(11-15)22(24-5,21-7-6-8-23-21)20-13-17(3)10-18(4)14-20;/h9-14,21,23H,6-8H2,1-5H3;1H/t21-;/m1./s1
• InChIKey: UEYMCOSCYCPLIC-ZMBIFBSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[bis(3,5-dimethylphenyl)(methoxy)methyl]pyrrolidine hydrochloride
• IUPAC Traditional name: (2R)-2-[bis(3,5-dimethylphenyl)(methoxy)methyl]pyrrolidine hydrochloride
• Synonyms: (R)-2-[Bis(3,5-dimethylphenyl)methoxymethyl)pyrrolidine hydrochloride; (R)-2-[双(3,5-二甲苯基)甲氧基甲基)吡咯烷

Database IDs

• CAS Number: 948595-02-6
• PubChem SID: 162235601
• PubChem CID: 71310615

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.7256663
• Log P: 5.5731587
• Molar Refractivity: 102.0989 cm^3
• Polarizability: 39.572197 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3391633

PROPERTIES

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: ≥99.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥99.5% (HPLC)
• Empirical Formula (Hill Notation): C22H29NO · HCl

DETAILS

Sigma Aldrich - 670634

Packaging
500 mg in glass bottle