1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one hydrochloride

• ChemBase ID: 64634
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: c1(=O)c2c(cc[nH]1)CNCC2.Cl
• Canonical SMILES: O=c1[nH]ccc2c1CCNC2.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c11-8-7-2-3-9-5-6(7)1-4-10-8;/h1,4,9H,2-3,5H2,(H,10,11);1H
• InChIKey: ISISPMLIIGNHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6,7,8-hexahydro-2,6-naphthyridin-1-one hydrochloride
• IUPAC Traditional name: 5,6,7,8-tetrahydro-2H-2,6-naphthyridin-1-one hydrochloride
• Synonyms: 5,6,7,8-Tetrahydro-2,6-naphthyridin-1(2H)-one hydrochloride

Database IDs

• CAS Number: 1170830-85-9
• MDL Number: MFCD09999259
• PubChem SID: 162030373
• PubChem CID: 45789764

CALCULATED PROPERTIES

• Acid pKa: 11.575257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.887643
• LogD (pH = 7.4): -2.573598
• Log P: -0.7728318
• Molar Refractivity: 43.1596 cm^3
• Polarizability: 16.259455 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%