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

• ChemBase ID: 276855
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c12c(NCCC1CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCC1CCNc2c1cccc2
• InChI: InChI=1S/C12H15NO2/c14-12(15)6-5-9-7-8-13-11-4-2-1-3-10(9)11/h1-4,9,13H,5-8H2,(H,14,15)
• InChIKey: CYPMRQMRQSGTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroquinolin-4-yl)propanoic acid
• IUPAC Traditional name: 3-(1,2,3,4-tetrahydroquinolin-4-yl)propanoic acid
• Synonyms: 3-(1,2,3,4-tetrahydroquinolin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD19382308
• PubChem SID: 164332765
• PubChem CID: 19108463

CALCULATED PROPERTIES

• Acid pKa: 3.7620158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8753361
• LogD (pH = 7.4): -0.7724161
• Log P: 1.1036795
• Molar Refractivity: 59.5784 cm^3
• Polarizability: 22.297054 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%