2-(1,2,3,4-tetrahydroquinolin-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 48475
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1(c2cc(C(=O)O)ccn2)c2c(CCC1)cccc2
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCCc2c1cccc2
• InChI: InChI=1S/C15H14N2O2/c18-15(19)12-7-8-16-14(10-12)17-9-3-5-11-4-1-2-6-13(11)17/h1-2,4,6-8,10H,3,5,9H2,(H,18,19)
• InChIKey: HALUKXXFYBBZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroquinolin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinolin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-[3,4-Dihydro-1(2H)-quinolinyl]isonicotinic acid

Database IDs

• MDL Number: MFCD12622023
• PubChem SID: 162053238
• PubChem CID: 28401165

CALCULATED PROPERTIES

• Acid pKa: 4.37278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9677192
• LogD (pH = 7.4): 0.22322589
• Log P: 2.993081
• Molar Refractivity: 72.7643 cm^3
• Polarizability: 27.203537 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false