(2E)-3-(pyridin-3-yl)prop-2-en-1-ol

• ChemBase ID: 177201
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c1ccncc1/C=C/CO
• Canonical SMILES: OC/C=C/c1cccnc1
• InChI: InChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h1-5,7,10H,6H2/b4-2+
• InChIKey: RSFCHWDTMRVOJD-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(pyridin-3-yl)prop-2-en-1-ol
• IUPAC Traditional name: (2E)-3-(pyridin-3-yl)prop-2-en-1-ol
• Synonyms: 3-(3-Pyridinyl)-2-propen-1-ol; 3-(3-Pyridyl)allyl Alcohol; 3-(3-Pyridyl)-2-propen-1-ol

Database IDs

• CAS Number: 69963-46-8
• PubChem SID: 164233111
• PubChem CID: 5861913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5138683
• LogD (pH = 7.4): 0.5969408
• Log P: 0.5981393
• Molar Refractivity: 41.0356 cm^3
• Polarizability: 15.406857 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.620928

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - P995750

A antihypertensives and platelet aggregation inhibitors.

REFERENCES

• Sakakibara, M., et al.: Agric. Biol. Chem., 43, 117 (1979)