3-(quinolin-2-yl)butan-2-ol

• ChemBase ID: 285753
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: n1c(C(C(O)C)C)ccc2c1cccc2
• Canonical SMILES: CC(C(c1ccc2c(n1)cccc2)C)O
• InChI: InChI=1S/C13H15NO/c1-9(10(2)15)12-8-7-11-5-3-4-6-13(11)14-12/h3-10,15H,1-2H3
• InChIKey: LLDUNGXDOXONAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18290456
• PubChem SID: 180671284
• PubChem CID: 63205344

CALCULATED PROPERTIES

• Acid pKa: 15.025959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6084442
• LogD (pH = 7.4): 2.6411626
• Log P: 2.6415966
• Molar Refractivity: 59.9657 cm^3
• Polarizability: 24.914192 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%