1-(6-fluoro-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 51646
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)F
• Canonical SMILES: Fc1cnc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C13H17FN2O/c1-13(2,3)12(17)16-6-4-5-9-7-10(14)8-15-11(9)16/h7-8H,4-6H2,1-3H3
• InChIKey: IUBSHJRDDRRQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(6-Fluoro-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)-2,2-dimethylpropan-1-one; 1-(6-Fluoro-3,4-dihydro-1,8-naphthyridin-1(2H)-yl) -2,2-dimethylpropan-1-one; 1-(6-Fluoro-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)-2,2-dimethylpropan-1-one

Database IDs

• CAS Number: 1222533-74-5
• MDL Number: MFCD16628235
• PubChem SID: 162056409
• PubChem CID: 49761598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8785021
• LogD (pH = 7.4): 2.8785028
• Log P: 2.8785028
• Molar Refractivity: 64.0229 cm^3
• Polarizability: 24.307934 Å^3
• Polar Surface Area: 33.2 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): C13H17FN2O

DETAILS

Sigma Aldrich - ADE000852

Other Notes
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