(2S)-2-(methoxydiphenylmethyl)pyrrolidine

• ChemBase ID: 139824
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
• Canonical SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
• InChI: InChI=1S/C18H21NO/c1-20-18(17-13-8-14-19-17,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,19H,8,13-14H2,1H3/t17-/m0/s1
• InChIKey: CGUGCZSRPDCLBT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxydiphenylmethyl)pyrrolidine
• IUPAC Traditional name: (2S)-2-(methoxydiphenylmethyl)pyrrolidine
• Synonyms: (S)-2-(Methoxydiphenylmethyl)pyrrolidine; (S)-2-(甲氧基二苯甲基)吡咯烷

Database IDs

• CAS Number: 118971-03-2
• MDL Number: MFCD09750440
• PubChem SID: 24885069; 162234072
• PubChem CID: 11694649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2872073
• LogD (pH = 7.4): 0.72502875
• Log P: 3.519473
• Molar Refractivity: 81.9341 cm^3
• Polarizability: 32.508255 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95% (HPLC)
• Optical Purity: ee: ≥99.5% (HPLC)
• Empirical Formula (Hill Notation): C18H21NO

DETAILS

Sigma Aldrich - 670197

Packaging
100, 500 mg in poly bottle