(1S)-1-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 156492
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C[C@@H](c1ccccn1)O
• Canonical SMILES: C[C@@H](c1ccccn1)O
• InChI: InChI=1S/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3/t6-/m0/s1
• InChIKey: PPHIIIRFJKDTLG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(pyridin-2-yl)ethanol
• Synonyms: (S)-1-(2-Pyridyl)ethanol; (S)-2-(1-Hydroxyethyl)pyridine; (S)-α-Methyl-2-pyridinemethanol; (1S)-1-(pyridin-2-yl)ethan-1-ol; (S)-1-(2-吡啶基)乙醇; (S)-2-(1-羟乙基)吡啶; (S)-α-甲基-2-吡啶甲醇

Database IDs

• CAS Number: 59042-90-9
• MDL Number: MFCD06795465
• PubChem SID: 24845913; 162250630
• PubChem CID: 11094597

CALCULATED PROPERTIES

• Acid pKa: 14.08754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5874003
• LogD (pH = 7.4): 0.637775
• Log P: 0.63845974
• Molar Refractivity: 34.6887 cm^3
• Polarizability: 13.724094 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.528
• Optical Rotation: [α]/D -62±2.0°, c = 1 in ethanol
• Hydrophobicity(logP): -0.084

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%
• Optical Purity: enantiomeric ratio: ≥99.0:1.0 (GC)
• Empirical Formula (Hill Notation): C7H9NO