(1S,2S)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)ethane-1,2-diol

• ChemBase ID: 146301
• Molecular Formular: C22H18O2
• Molecular Mass: 314.37712
• Monoisotopic Mass: 314.13067982
• SMILES: c1ccc2cc(ccc2c1)[C@@H]([C@H](c1cccc2c1cccc2)O)O
• Canonical SMILES: O[C@H]([C@H](c1cccc2c1cccc2)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H18O2/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(24)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,21-24H/t21-,22-/m0/s1
• InChIKey: RSFIBRKJSPSKFZ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)ethane-1,2-diol
• IUPAC Traditional name: (1S,2S)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)ethane-1,2-diol
• Synonyms: (S,S)-(-)-1-(1-Naphthyl)-2-(2-naphthyl)-1,2-ethanediol; (S,S)-(-)-1-(1-萘基)-2-(2-萘基)-1,2-乙二醇

Database IDs

• CAS Number: 229185-00-6
• MDL Number: MFCD01863521
• PubChem SID: 24871849; 162240499
• PubChem CID: 15181902

CALCULATED PROPERTIES

• Acid pKa: 13.079391
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3387547
• LogD (pH = 7.4): 4.3387537
• Log P: 4.3387547
• Molar Refractivity: 96.0196 cm^3
• Polarizability: 40.05227 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-105 °C(lit.)
• Optical Rotation: [α]24/D -147°, 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%
• Optical Purity: ee: 98% (HPLC)
• Linear Formula: C10H7CH(OH)CH(OH)C10H7

DETAILS

Sigma Aldrich - 482854

Packaging
250 mg in glass bottle