2,2-dimethyl-1-{6-[2-(trimethylsilyl)ethynyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl}propan-1-one

• ChemBase ID: 51649
• Molecular Formular: C18H26N2OSi
• Molecular Mass: 314.49734
• Monoisotopic Mass: 314.18143999
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)C#C[Si](C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCCc2c1ncc(c2)C#C[Si](C)(C)C
• InChI: InChI=1S/C18H26N2OSi/c1-18(2,3)17(21)20-10-7-8-15-12-14(13-19-16(15)20)9-11-22(4,5)6/h12-13H,7-8,10H2,1-6H3
• InChIKey: PNGGZNBXNFIFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-{6-[2-(trimethylsilyl)ethynyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl}propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-{6-[2-(trimethylsilyl)ethynyl]-3,4-dihydro-2H-1,8-naphthyridin-1-yl}propan-1-one
• Synonyms: 2,2-Dimethyl-1-(6-((trimethylsilyl)ethynyl)-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)propan-1-one; 2,2-Dimethyl-1-(6-((trimethylsilyl)ethynyl)-3,4-dihydro-1,8-naphthyridin-1(2H)-yl)propan-1-one

Database IDs

• CAS Number: 1222533-79-0
• MDL Number: MFCD16628238
• PubChem SID: 162056412
• PubChem CID: 49761601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.761567
• LogD (pH = 7.4): 4.7615995
• Log P: 4.7616
• Molar Refractivity: 84.0431 cm^3
• Polarizability: 35.664455 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H26N2OSi

DETAILS

Sigma Aldrich - ADE000855

Other Notes
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