5-methoxy-1,2,3,4-tetrahydro-1,7-naphthyridin-2-one

• ChemBase ID: 32561
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(cncc2c1CCC(=O)N2)OC
• Canonical SMILES: COc1cncc2c1CCC(=O)N2
• InChI: InChI=1S/C9H10N2O2/c1-13-8-5-10-4-7-6(8)2-3-9(12)11-7/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: BQHIKANMZYIMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydro-1,7-naphthyridin-2-one
• IUPAC Traditional name: 5-methoxy-3,4-dihydro-1H-1,7-naphthyridin-2-one
• Synonyms: 5-Methoxy-3,4-dihydro-1,7-naphthyridin-2(1H)-one; 5-Methoxy-3,4-dihydro-1,7-naphthyridin-2(1H)-one

Database IDs

• CAS Number: 82673-70-9
• MDL Number: MFCD11052859
• PubChem SID: 160995868
• PubChem CID: 12947115

CALCULATED PROPERTIES

• Acid pKa: 12.297792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12998146
• LogD (pH = 7.4): 0.14112546
• Log P: 0.14127515
• Molar Refractivity: 48.4922 cm^3
• Polarizability: 17.965364 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 - ADE000843

Other Notes
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