(1S,2R)-1,2-diphenyl-2-(propylamino)ethan-1-ol

• ChemBase ID: 150283
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: CCCN[C@H](c1ccccc1)[C@H](c1ccccc1)O
• Canonical SMILES: CCCN[C@@H]([C@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C17H21NO/c1-2-13-18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3/t16-,17+/m1/s1
• InChIKey: HPXHERWSLMDPQQ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-1,2-diphenyl-2-(propylamino)ethan-1-ol
• IUPAC Traditional name: (1S,2R)-1,2-diphenyl-2-(propylamino)ethanol
• Synonyms: erythro-1,2-Diphenyl-2-(propylamino)ethanol; 赤藓型-1,2-联苯-2-(丙胺)乙醇

Database IDs

• CAS Number: 307310-75-4
• MDL Number: MFCD00274231
• PubChem SID: 162244444; 24868151
• PubChem CID: 16212905

CALCULATED PROPERTIES

• Acid pKa: 13.7764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.39637706
• LogD (pH = 7.4): 1.5143095
• Log P: 3.5648303
• Molar Refractivity: 78.8239 cm^3
• Polarizability: 31.331772 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C(lit.)
• Optical Rotation: [α]23/D +1.4°, c = 1 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%
• Linear Formula: C6H5CH(NHCH2CH2CH3)CH(C6H5)OH

DETAILS

Sigma Aldrich - 444928

Packaging
1 g in glass bottle