1-[6-(3-hydroxypropyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 51650
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(cnc2c(c1)CCCN2C(=O)C(C)(C)C)CCCO
• Canonical SMILES: OCCCc1cnc2c(c1)CCCN2C(=O)C(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)15(20)18-8-4-7-13-10-12(6-5-9-19)11-17-14(13)18/h10-11,19H,4-9H2,1-3H3
• InChIKey: JCNMYQHMYZDUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1222533-80-3
• MDL Number: MFCD16628239
• PubChem SID: 162056413
• PubChem CID: 49761602

CALCULATED PROPERTIES

• Acid pKa: 15.963308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7009008
• LogD (pH = 7.4): 2.7016711
• Log P: 2.7016811
• Molar Refractivity: 79.9784 cm^3
• Polarizability: 30.695166 Å^3
• Polar Surface Area: 53.43 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): C16H24N2O2

DETAILS

Sigma Aldrich - ADE000856

Other Notes
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