methyl 3-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]prop-2-enoate

• ChemBase ID: 51651
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-17(2,3)16(21)19-9-5-6-13-10-12(11-18-15(13)19)7-8-14(20)22-4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
• InChIKey: BQVQCJGHSIKDMY-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]prop-2-enoate; methyl (2E)-3-[8-(2,2-dimethylpropanoyl)-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridin-3-yl]prop-2-enoate; methyl (2E)-3-[8-(2,2-dimethylpropanoyl)-6,7-dihydro-5H-1,8-naphthyridin-3-yl]prop-2-enoate
• Synonyms: (E)-Methyl 3-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylate; (E)-Methyl 3-(8-pivaloyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylate

Database IDs

• CAS Number: 1222533-81-4
• MDL Number: MFCD16628240
• PubChem SID: 162056414
• PubChem CID: 49761603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2777112
• LogD (pH = 7.4): 3.2778668
• Log P: 3.2778687
• Molar Refractivity: 85.5775 cm^3
• Polarizability: 32.595657 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H22N2O3

DETAILS

Sigma Aldrich - ADE000857

Other Notes
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