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

• ChemBase ID: 68000
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: [C@@H]([C@@H](c1ccccc1)N)(c1ccccc1)O
• 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+/m1/s1
• InChIKey: GEJJWYZZKKKSEV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23364-44-5
• MDL Number: MFCD00074959
• Beilstein Number: 1212828
• PubChem SID: 24860005; 162033732
• PubChem CID: 719822

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: 141-143°C; 142-144 °C(lit.); 142-145 °C
• Optical Rotation: [α]20/D +7±1°, c = 0.6% in ethanol; [α]25/D +7.0°, c = 0.6 in ethanol

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (NT); 95+%; 98%; 99%
• Grade: puriss.
• Linear Formula: C6H5CH(NH2)CH(C6H5)OH

DETAILS

Sigma Aldrich - 331880

Packaging
1, 5 g in glass bottle