4-(morpholin-4-yl)quinoline-3-carboxylic acid

• ChemBase ID: 118680
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(c2c(nc1)cccc2)N1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1N1CCOCC1)cccc2
• InChI: InChI=1S/C14H14N2O3/c17-14(18)11-9-15-12-4-2-1-3-10(12)13(11)16-5-7-19-8-6-16/h1-4,9H,5-8H2,(H,17,18)
• InChIKey: IPNKBIOZOMAWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)quinoline-3-carboxylic acid
• Synonyms: 4-Morpholin-4-ylquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09981056
• PubChem SID: 162098096
• PubChem CID: 13295854

CALCULATED PROPERTIES

• Acid pKa: 2.8104901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.109702766
• LogD (pH = 7.4): 0.011925575
• Log P: 0.111949936
• Molar Refractivity: 70.7386 cm^3
• Polarizability: 27.731493 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.261

Product Information

• Purity: 95+%