(1R)-1-(pyridin-3-yl)but-3-yn-1-ol

• ChemBase ID: 799173
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: [C@H](CC#C)(O)c1cnccc1
• Canonical SMILES: C#CC[C@H](c1cccnc1)O
• InChI: InChI=1S/C9H9NO/c1-2-4-9(11)8-5-3-6-10-7-8/h1,3,5-7,9,11H,4H2/t9-/m1/s1
• InChIKey: VXYZPCARVIBTEF-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(pyridin-3-yl)but-3-yn-1-ol
• IUPAC Traditional name: (1R)-1-(pyridin-3-yl)but-3-yn-1-ol
• Synonyms: (R)-1-(pyridin-3-yl)but-3-yn-1-ol

Database IDs

• CAS Number: 517907-62-9

CALCULATED PROPERTIES

• Acid pKa: 13.9115925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5080598
• LogD (pH = 7.4): 0.563961
• Log P: 0.56473494
• Molar Refractivity: 42.7224 cm^3
• Polarizability: 16.309296 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%