(1S,2S)-2-amino-1,2-diphenylethan-1-ol

• ChemBase ID: 141034
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1ccc(cc1)[C@@H]([C@H](c1ccccc1)O)N
• Canonical SMILES: N[C@H]([C@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C14H15NO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14,16H,15H2/t13-,14-/m0/s1
• InChIKey: GEJJWYZZKKKSEV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-1,2-diphenylethan-1-ol
• IUPAC Traditional name: (1S,2S)-2-amino-1,2-diphenylethanol
• Synonyms: (S,S)-(-)-2-Amino-1,2-diphenylethanol; (S,S)-(-)-2-氨基-1,2-二苯基乙醇

Database IDs

• CAS Number: 23190-17-2
• MDL Number: MFCD03093886
• Beilstein Number: 2806217
• PubChem SID: 162235270
• PubChem CID: 719821

CALCULATED PROPERTIES

• Acid pKa: 13.783489
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.67245746
• LogD (pH = 7.4): 0.57994777
• Log P: 2.2529194
• Molar Refractivity: 64.7767 cm^3
• Polarizability: 25.791145 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C
• Optical Rotation: [α]/D -124±3°, c = 0.87 in ethanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.5% (HPLC)
• Optical Purity: enantiomeric excess: ≥99.0% (HPLC)
• Linear Formula: C6H5CH(NH2)CH(C6H5)OH

DETAILS

Sigma Aldrich - 671223

Packaging
500 mg in glass bottle