(1R)-1-(pyridin-4-yl)ethan-1-ol

• ChemBase ID: 151361
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C[C@H](c1ccncc1)O
• Canonical SMILES: C[C@H](c1ccncc1)O
• InChI: InChI=1S/C7H9NO/c1-6(9)7-2-4-8-5-3-7/h2-6,9H,1H3/t6-/m1/s1
• InChIKey: HVOAMIOKNARIMR-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(pyridin-4-yl)ethan-1-ol
• IUPAC Traditional name: (1R)-1-(pyridin-4-yl)ethanol
• Synonyms: (R)-(+)-1-(4-Pyridyl)ethanol; (R)-(+)-α-Methyl-4-pyridinemethanol; (R)-(+)-alpha-Methyl-4-pyridinemethanol; (R)-(+)-1-(4-Pyridyl)ethanol; (R)-1-(Pyridin-4-yl)ethanol; (1R)-1-(pyridin-4-yl)ethan-1-ol; (R)-(+)-1-(4-吡啶基)乙醇; (R)-(+)-α-甲基-4-吡啶甲醇; (R)-(+)-1-(4-吡啶基)乙醇

Database IDs

• CAS Number: 27854-88-2
• MDL Number: MFCD00077865
• Beilstein Number: 4306037
• PubChem SID: 24868412; 162245515
• PubChem CID: 11804747

CALCULATED PROPERTIES

• Acid pKa: 14.627637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30163038
• LogD (pH = 7.4): 0.403289
• Log P: 0.40479866
• Molar Refractivity: 35.1358 cm^3
• Polarizability: 13.722554 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C; 67-69 °C; 67-69 °C(lit.)
• Optical Rotation: [α]20/D +55°, c = 1 in chloroform; [α]20/D +56±3°, c = 1% in chloroform
• Hydrophobicity(logP): -0.084

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: ≥99.0% (sum of enantiomers, GC); 95%; 97%; 99%
• Grade: puriss.
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

Sigma Aldrich - 448532

Packaging
1 g in glass bottle

Sigma Aldrich - 82902

Other Notes
Chiral auxiliary used e.g. in the kinetic resolution of α-arylalkanoic acids1,2,3