5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid

• ChemBase ID: 802771
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(cnc2CCNCc2c1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)CNCC2
• InChI: InChI=1S/C9H10N2O2/c12-9(13)7-3-6-4-10-2-1-8(6)11-5-7/h3,5,10H,1-2,4H2,(H,12,13)
• InChIKey: KQYYVBTZRZFHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
• Synonyms: 5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7437365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4360125
• LogD (pH = 7.4): -2.4441829
• Log P: -2.431862
• Molar Refractivity: 47.1371 cm^3
• Polarizability: 18.019724 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%