2,2-dimethyl-1-(1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)propan-1-one

• ChemBase ID: 16213
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(C(C)(C)C)N1CCCc2cccnc12
• Canonical SMILES: O=C(C(C)(C)C)N1CCCc2c1nccc2
• InChI: InChI=1S/C13H18N2O/c1-13(2,3)12(16)15-9-5-7-10-6-4-8-14-11(10)15/h4,6,8H,5,7,9H2,1-3H3
• InChIKey: SKGNVOLABANBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(3,4-Dihydro-2H-[1,8]naphthyridin-1-yl)-2,2-dimethyl-propan-1-one; 1-(3,4-Dihydro-2H-[1,8]naphthyridin-1-yl)-2,2-dimethyl-propan-1-one

Database IDs

• CAS Number: 824429-54-1
• MDL Number: MFCD06659021
• PubChem SID: 160979520
• PubChem CID: 17998788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.735462
• LogD (pH = 7.4): 2.7357967
• Log P: 2.735801
• Molar Refractivity: 63.8065 cm^3
• Polarizability: 24.628347 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%; 98%
• Empirical Formula (Hill Notation): C13H18N2O

DETAILS

Sigma Aldrich - ADE000837

Other Notes
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