(1R,2S)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol

• ChemBase ID: 149506
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C[C@@H]([C@@H](c1ccccc1)O)N1CCCC1
• Canonical SMILES: O[C@@H]([C@@H](N1CCCC1)C)c1ccccc1
• InChI: InChI=1S/C13H19NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/t11-,13-/m0/s1
• InChIKey: FZVHJGJBJLFWEX-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol
• IUPAC Traditional name: (1R,2S)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol
• Synonyms: (1R,2S)-1-Phenyl-2-(1-pyrrolidinyl)-1-propanol; (1R,2S)-1-苯基-2-(1-吡咯烷基)-1-丙醇

Database IDs

• CAS Number: 127641-25-2
• MDL Number: MFCD01632702
• PubChem SID: 162243671; 24878829
• PubChem CID: 10856631

CALCULATED PROPERTIES

• Acid pKa: 13.8812895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2595917
• LogD (pH = 7.4): 0.078491986
• Log P: 2.1066802
• Molar Refractivity: 62.523 cm^3
• Polarizability: 24.652437 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48 °C(lit.)
• Optical Rotation: [α]20/D +15°, c = 2 in chloroform

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H19NO

DETAILS

Sigma Aldrich - 545481

Packaging
1 g in glass bottle