1-(pyrrolidine-2-carbonyl)-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 48926
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(C(=O)C2NCCC2)c2c(CCC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCCc2c1cccc2)C1CCCN1.Cl
• InChI: InChI=1S/C14H18N2O.ClH/c17-14(12-7-3-9-15-12)16-10-4-6-11-5-1-2-8-13(11)16;/h1-2,5,8,12,15H,3-4,6-7,9-10H2;1H
• InChIKey: FEHLFEXSASDQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-2-carbonyl)-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 1-(pyrrolidine-2-carbonyl)-3,4-dihydro-2H-quinoline hydrochloride
• Synonyms: 3,4-Dihydro-1(2H)-quinolinyl(2-pyrrolidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562172
• PubChem SID: 162053689
• PubChem CID: 53445990

CALCULATED PROPERTIES

• Acid pKa: 18.122913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4836451
• LogD (pH = 7.4): -0.37007466
• Log P: 1.6856837
• Molar Refractivity: 67.3681 cm^3
• Polarizability: 26.32575 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false