5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 32559
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1cnc2c(c1OC)CCC(=O)N2
• Canonical SMILES: COc1ccnc2c1CCC(=O)N2
• InChI: InChI=1S/C9H10N2O2/c1-13-7-4-5-10-9-6(7)2-3-8(12)11-9/h4-5H,2-3H2,1H3,(H,10,11,12)
• InChIKey: NCIFEDWUPPJNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 5-methoxy-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 5-Methoxy-3,4-dihydro-1,8-naphthyridin-2(1H)-one; 5-Methoxy-3,4-dihydro-1,8-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 1045855-18-2
• MDL Number: MFCD11052857
• PubChem SID: 160995866
• PubChem CID: 45361772

CALCULATED PROPERTIES

• Acid pKa: 11.876599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51513374
• LogD (pH = 7.4): 0.7320235
• Log P: 0.7357327
• Molar Refractivity: 48.8057 cm^3
• Polarizability: 17.964699 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10N2O2

DETAILS

Sigma Aldrich - ADE000841

Other Notes
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