(2S,3E)-4-(quinolin-2-yl)but-3-en-2-ol

• ChemBase ID: 182990
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: n1c2c(ccc1/C=C/[C@@H](O)C)cccc2
• Canonical SMILES: C[C@@H](/C=C/c1ccc2c(n1)cccc2)O
• InChI: InChI=1S/C13H13NO/c1-10(15)6-8-12-9-7-11-4-2-3-5-13(11)14-12/h2-10,15H,1H3/b8-6+/t10-/m0/s1
• InChIKey: ADKSCVCKVNMDDX-PCGIRMHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3E)-4-(quinolin-2-yl)but-3-en-2-ol
• IUPAC Traditional name: (2S,3E)-4-(quinolin-2-yl)but-3-en-2-ol

Database IDs

• PubChem SID: 164238900
• PubChem CID: 743232

CALCULATED PROPERTIES

• Acid pKa: 15.278901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.608652
• LogD (pH = 7.4): 2.6235096
• Log P: 2.6237025
• Molar Refractivity: 61.0855 cm^3
• Polarizability: 24.848206 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds