3-(1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 10932
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: N1(c2c(CCC1)cccc2)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1CCCc2c1cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)7-9-13-8-3-5-10-4-1-2-6-11(10)13;/h1-2,4,6H,3,5,7-9H2,(H,14,15);1H
• InChIKey: XEMQCFYEGQPUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(3,4-dihydro-2H-quinolin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(3,4-Dihydro-2H-quinolin-1-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD06800578
• PubChem SID: 160974239
• PubChem CID: 13101564

CALCULATED PROPERTIES

• Acid pKa: 3.710106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2450399
• LogD (pH = 7.4): -0.25477245
• Log P: 1.3858663
• Molar Refractivity: 59.1812 cm^3
• Polarizability: 22.221651 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false