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

• ChemBase ID: 267976
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: c1(c(cc2c(n1)cccc2)C(=O)O)N1CCCC1.Cl
• Canonical SMILES: OC(=O)c1cc2ccccc2nc1N1CCCC1.Cl
• InChI: InChI=1S/C14H14N2O2.ClH/c17-14(18)11-9-10-5-1-2-6-12(10)15-13(11)16-7-3-4-8-16;/h1-2,5-6,9H,3-4,7-8H2,(H,17,18);1H
• InChIKey: QRPSECZSKCUMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)quinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)quinoline-3-carboxylic acid hydrochloride
• Synonyms: 2-(pyrrolidin-1-yl)quinoline-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16547696
• PubChem SID: 164323886
• PubChem CID: 47003182

CALCULATED PROPERTIES

• Acid pKa: 2.6650736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2666669
• LogD (pH = 7.4): -0.05504527
• Log P: 1.4310638
• Molar Refractivity: 69.5186 cm^3
• Polarizability: 27.042656 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%