5-(pyrrolidin-1-ylmethyl)quinolin-8-ol

• ChemBase ID: 249592
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c12c(c(CN3CCCC3)ccc2O)cccn1
• Canonical SMILES: Oc1ccc(c2c1nccc2)CN1CCCC1
• InChI: InChI=1S/C14H16N2O/c17-13-6-5-11(10-16-8-1-2-9-16)12-4-3-7-15-14(12)13/h3-7,17H,1-2,8-10H2
• InChIKey: YIDLQDBGBKKOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-ylmethyl)quinolin-8-ol
• IUPAC Traditional name: 5-(pyrrolidin-1-ylmethyl)quinolin-8-ol
• Synonyms: 5-(pyrrolidin-1-ylmethyl)quinolin-8-ol

Database IDs

• CAS Number: 41455-82-7
• MDL Number: MFCD00843668
• PubChem SID: 164305502
• PubChem CID: 776032

CALCULATED PROPERTIES

• Acid pKa: 8.367683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0843012
• LogD (pH = 7.4): 0.41409636
• Log P: 1.2656093
• Molar Refractivity: 68.0439 cm^3
• Polarizability: 27.60298 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%