(2R,5R)-2,5-diphenylpyrrolidine

• ChemBase ID: 135604
• Molecular Formular: C16H17N
• Molecular Mass: 223.31288
• Monoisotopic Mass: 223.13609955
• SMILES: c1ccc(cc1)[C@H]1CC[C@@H](N1)c1ccccc1
• Canonical SMILES: C1C[C@@H](N[C@H]1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H17N/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,16-/m1/s1
• InChIKey: NAOGHMNKMJMMNQ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-2,5-diphenylpyrrolidine
• IUPAC Traditional name: (2R,5R)-2,5-diphenylpyrrolidine
• Synonyms: (2R,5R)-Diphenylpyrrolidine; (2R,5R)-2,5-二苯基吡咯烷

Database IDs

• CAS Number: 155155-73-0
• EC Number: 200-838-9
• MDL Number: MFCD07772441
• PubChem SID: 162229878
• PubChem CID: 10966132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55756503
• LogD (pH = 7.4): 1.1818982
• Log P: 3.7813995
• Molar Refractivity: 70.8 cm^3
• Polarizability: 28.186434 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52 °C
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D +118°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 40
• Safety Statements: 23-24/25-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H17N