3-(quinolin-3-yl)prop-2-yn-1-ol

• ChemBase ID: 189612
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: n1c2c(cc(C#CCO)c1)cccc2
• Canonical SMILES: OCC#Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C12H9NO/c14-7-3-4-10-8-11-5-1-2-6-12(11)13-9-10/h1-2,5-6,8-9,14H,7H2
• InChIKey: BATAIOGYFWEXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(quinolin-3-yl)prop-2-yn-1-ol
• Synonyms: 3-quinolin-3-ylprop-2-yn-1-ol

Database IDs

• CAS Number: 70437-05-7
• MDL Number: MFCD02737713
• PubChem SID: 164245522
• PubChem CID: 650142

CALCULATED PROPERTIES

• Acid pKa: 14.085544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8340942
• LogD (pH = 7.4): 1.8373529
• Log P: 1.8373947
• Molar Refractivity: 52.4271 cm^3
• Polarizability: 22.031197 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds