[(2R)-1-methylpyrrolidin-2-yl]diphenylmethanol

• ChemBase ID: 74419
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: N1(CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O)C
• Canonical SMILES: CN1CCC[C@@H]1C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C18H21NO/c1-19-14-8-13-17(19)18(20,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17,20H,8,13-14H2,1H3/t17-/m1/s1
• InChIKey: XIJAGFLYYNXCAB-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-methylpyrrolidin-2-yl]diphenylmethanol
• IUPAC Traditional name: [(2R)-1-methylpyrrolidin-2-yl]diphenylmethanol
• Synonyms: (R)-α,α-Diphenyl-N-methyl-2-pyrrolidinemethanol; α,α-Diphenyl-N-methyl-D-prolinol; (R)-(1-Methylpyrrolidin-2-yl)diphenylmethanol; (R)-a,a-N-Methyl diphenyl-2-pyrrolidine methanol; (R)-alpha,alpha-Diphenyl-1-methylpyrrolidine-2-methanol; alpha,alpha-Diphenyl-N-methyl-D-prolinol; (R)-α,α-二苯基-N-甲基-2-吡咯烷甲醇; α,α-二苯基-N-甲基-D-脯氨醇; alpha,alpha-二苯基-N-甲基-D-脯氨醇

Database IDs

• CAS Number: 144119-12-0
• MDL Number: MFCD00145217
• Beilstein Number: 1535407
• PubChem SID: 24866973; 162039338
• PubChem CID: 853010

CALCULATED PROPERTIES

• Acid pKa: 12.874183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13964182
• LogD (pH = 7.4): 1.099881
• Log P: 3.2593944
• Molar Refractivity: 82.4776 cm^3
• Polarizability: 32.432354 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C; 68-71°C
• Optical Rotation: [α]20/D -55.0±4.0°, c = 1% in chloroform stab. with amylenes; -52 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99% (sum of enantiomers, GC); 97%; 97%, ee 99+%
• Empirical Formula (Hill Notation): C18H21NO

DETAILS

Sigma Aldrich - 43118

Packaging
250 mg in glass bottle