3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoic acid

• ChemBase ID: 53188
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C1CNc2c(C1)ccc(n2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C11H14N2O2/c14-10(15)6-5-9-4-3-8-2-1-7-12-11(8)13-9/h3-4H,1-2,5-7H2,(H,12,13)(H,14,15)
• InChIKey: RFHWDIVYIDWUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoic acid
• Synonyms: 3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)-propanoic acid; 3-(5,6,7,8-Tetrahydro-[1,8]naphthyridin-2-yl)-propionic acid

Database IDs

• CAS Number: 658712-81-3
• MDL Number: MFCD04115360
• PubChem SID: 162057951
• PubChem CID: 22062950

CALCULATED PROPERTIES

• Acid pKa: 4.2498775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69427335
• LogD (pH = 7.4): -1.506471
• Log P: -0.67250705
• Molar Refractivity: 57.8038 cm^3
• Polarizability: 21.340591 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%