3-(1,2,3,4-tetrahydroquinolin-1-yl)butanoic acid

• ChemBase ID: 278667
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2c(CCC1)cccc2)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(N1CCCc2c1cccc2)C
• InChI: InChI=1S/C13H17NO2/c1-10(9-13(15)16)14-8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,15,16)
• InChIKey: IJMJLAWKVGWSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12132204
• PubChem SID: 164334577
• PubChem CID: 43537383

CALCULATED PROPERTIES

• Acid pKa: 3.7475543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7000498
• LogD (pH = 7.4): 0.1994428
• Log P: 1.838492
• Molar Refractivity: 63.6 cm^3
• Polarizability: 24.061373 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%