3-(quinolin-2-yl)propan-1-ol

• ChemBase ID: 239346
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: n1c2c(ccc1CCCO)cccc2
• Canonical SMILES: OCCCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H13NO/c14-9-3-5-11-8-7-10-4-1-2-6-12(10)13-11/h1-2,4,6-8,14H,3,5,9H2
• InChIKey: SZMLTFOLQWEQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-2-yl)propan-1-ol
• IUPAC Traditional name: 3-(quinolin-2-yl)propan-1-ol
• Synonyms: 3-(quinolin-2-yl)propan-1-ol

Database IDs

• MDL Number: MFCD09927410
• PubChem SID: 164295256
• PubChem CID: 21806134

CALCULATED PROPERTIES

• Acid pKa: 15.960593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.87322
• LogD (pH = 7.4): 1.9693176
• Log P: 1.9706966
• Molar Refractivity: 55.7274 cm^3
• Polarizability: 23.06851 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.599

Product Information

• Purity: 95%