4-(pyrrolidin-1-yl)quinoline-3-carboxylic acid hydrochloride

• ChemBase ID: 256639
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: c1(c(c2c(nc1)cccc2)N1CCCC1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cnc2c(c1N1CCCC1)cccc2.Cl
• InChI: InChI=1S/C14H14N2O2.ClH/c17-14(18)11-9-15-12-6-2-1-5-10(12)13(11)16-7-3-4-8-16;/h1-2,5-6,9H,3-4,7-8H2,(H,17,18);1H
• InChIKey: YBXJBSBLLHQPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)quinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)quinoline-3-carboxylic acid hydrochloride
• Synonyms: 4-pyrrolidin-1-ylquinoline-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11099419
• PubChem SID: 164312549
• PubChem CID: 42891979

CALCULATED PROPERTIES

• Acid pKa: 2.8284736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73397493
• LogD (pH = 7.4): 0.64373
• Log P: 0.73619515
• Molar Refractivity: 69.2051 cm^3
• Polarizability: 27.041122 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.532

Product Information

• Purity: 95%