1,2,3,4,5,6,7,8-octahydro-1,6-naphthyridin-2-one

• ChemBase ID: 280262
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: C12=C(CCC(=O)N1)CNCC2
• Canonical SMILES: O=C1CCC2=C(N1)CCNC2
• InChI: InChI=1S/C8H12N2O/c11-8-2-1-6-5-9-4-3-7(6)10-8/h9H,1-5H2,(H,10,11)
• InChIKey: WKFCIAVGFNKGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,6,7,8-octahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3,4,5,6,7,8-hexahydro-1H-1,6-naphthyridin-2-one
• Synonyms: 3,4,5,6,7,8-hexahydro-1,6-naphthyridin-2(1H)-one

Database IDs

• MDL Number: MFCD09702291
• PubChem SID: 180665793
• PubChem CID: 16228927

CALCULATED PROPERTIES

• Acid pKa: 13.119342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4252973
• LogD (pH = 7.4): -3.466814
• Log P: -1.2308067
• Molar Refractivity: 43.4077 cm^3
• Polarizability: 16.502558 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.867

Product Information

• Purity: 95%