4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid

• ChemBase ID: 800340
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(CCCc1ccc2c(n1)NCCC2)O
• Canonical SMILES: OC(=O)CCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C12H16N2O2/c15-11(16)5-1-4-10-7-6-9-3-2-8-13-12(9)14-10/h6-7H,1-5,8H2,(H,13,14)(H,15,16)
• InChIKey: YGHYFKOIEJCYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid
• Synonyms: 4-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl)-butyric acid

Database IDs

• CAS Number: 332884-21-6

CALCULATED PROPERTIES

• Acid pKa: 4.2148495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27112037
• LogD (pH = 7.4): -1.0867922
• Log P: -0.24675108
• Molar Refractivity: 62.4048 cm^3
• Polarizability: 23.175728 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%