(2S)-1,1,2-triphenyl-2-(piperidin-1-yl)ethan-1-ol

• ChemBase ID: 142109
• Molecular Formular: C25H27NO
• Molecular Mass: 357.48798
• Monoisotopic Mass: 357.20926449
• SMILES: c1ccc(cc1)[C@@H](C(c1ccccc1)(c1ccccc1)O)N1CCCCC1
• Canonical SMILES: OC([C@H](c1ccccc1)N1CCCCC1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27NO/c27-25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24(21-13-5-1-6-14-21)26-19-11-4-12-20-26/h1-3,5-10,13-18,24,27H,4,11-12,19-20H2/t24-/m0/s1
• InChIKey: BCFJVZGZDXPFBN-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,1,2-triphenyl-2-(piperidin-1-yl)ethan-1-ol
• IUPAC Traditional name: (2S)-1,1,2-triphenyl-2-(piperidin-1-yl)ethanol
• Synonyms: (S)-(+)-α,α,β-Triphenyl-1-piperidineethanol; (S)-(+)-2-Piperidino-1,1,2-triphenylethanol; (S)-(+)-α,α,β-三苯基-1-哌啶乙醇; (S)-(+)-2-哌啶基-1,1,2-三苯基乙醇

Database IDs

• CAS Number: 869495-24-9
• MDL Number: MFCD03427066
• PubChem SID: 162236340; 24883537
• PubChem CID: 2734573

CALCULATED PROPERTIES

• Acid pKa: 12.77528
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9627725
• LogD (pH = 7.4): 2.8189406
• Log P: 5.4284363
• Molar Refractivity: 111.6912 cm^3
• Polarizability: 43.91548 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-163 °C(lit.)
• Optical Rotation: [α]20/D +148°, c = 1% in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50/53
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C25H27NO

DETAILS

Sigma Aldrich - 647470

Packaging
1 g in glass bottle