3-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]propanoic acid

• ChemBase ID: 253609
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1c2c(cc(cc2)OCCC(=O)O)CCC1=O
• Canonical SMILES: OC(=O)CCOc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C12H13NO4/c14-11-4-1-8-7-9(2-3-10(8)13-11)17-6-5-12(15)16/h2-3,7H,1,4-6H2,(H,13,14)(H,15,16)
• InChIKey: BVFFQLRKJBXBKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]propanoic acid
• IUPAC Traditional name: 3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]propanoic acid
• Synonyms: 3-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)oxy]propanoic acid

Database IDs

• MDL Number: MFCD09373411
• PubChem SID: 164309519
• PubChem CID: 12819275

CALCULATED PROPERTIES

• Acid pKa: 4.0497913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3877966
• LogD (pH = 7.4): -2.0558743
• Log P: 1.0739436
• Molar Refractivity: 61.4331 cm^3
• Polarizability: 23.091846 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%