(2S)-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 140576
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1ccc(cc1)[C@@H]([C@H](c1ccccc1)O)NC(=O)[C@@H]1CCCN1
• Canonical SMILES: O=C([C@@H]1CCCN1)N[C@H]([C@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-18(15-10-5-2-6-11-15)17(14-8-3-1-4-9-14)21-19(23)16-12-7-13-20-16/h1-6,8-11,16-18,20,22H,7,12-13H2,(H,21,23)/t16-,17-,18-/m0/s1
• InChIKey: JVOUIFUIIPEWLM-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,1′S, 2′S)-Pyrrolidine-2-carboxylic acid (2-hydroxy-1,2-diphenyl-ethyl)amide; (2S)-N-[(1S,2S)-2-Hydroxy-1,2-diphenylethyl]-2-pyrrolidinecarboxamide; (2S,1′S,2′S)-吡咯烷-2-羧酸(2-羟基-1,2-二苯基-乙基)酰胺; (2S)-N-[(1S,2S)-2-羟基-1,2-二苯乙基]-2-吡咯烷甲酰胺

Database IDs

• CAS Number: 529486-26-8
• MDL Number: MFCD10000880
• PubChem SID: 162234819
• PubChem CID: 11243841

CALCULATED PROPERTIES

• Acid pKa: 12.977798
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0081155
• LogD (pH = 7.4): -0.15052922
• Log P: 2.1979704
• Molar Refractivity: 89.6411 cm^3
• Polarizability: 35.438564 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131 °C
• Optical Rotation: [α]/D -25±2°, c = 2 in ethanol

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/25-50
• Safety Statements: 45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H400
• GHS Precautionary statements: P261-P273-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C19H22N2O2

DETAILS

Sigma Aldrich - 671193

Packaging
100, 500 mg in glass bottle