5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate

• ChemBase ID: 802752
• Molecular Formular: C9H9N2O2-
• Molecular Mass: 177.17996
• Monoisotopic Mass: 177.06640254
• SMILES: c1c(nc2CCNCc2c1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccc2c(n1)CCNC2
• InChI: InChI=1S/C9H10N2O2/c12-9(13)8-2-1-6-5-10-4-3-7(6)11-8/h1-2,10H,3-5H2,(H,12,13)/p-1
• InChIKey: ZRKPKRAJCNHPHO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate
• Synonyms: 5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 1076197-16-4

CALCULATED PROPERTIES

• Acid pKa: 0.6440121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.055597
• LogD (pH = 7.4): -2.0569131
• Log P: -2.0479293
• Molar Refractivity: 57.6022 cm^3
• Polarizability: 17.932398 Å^3
• Polar Surface Area: 65.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%