6-(3-hydroxyprop-1-yn-1-yl)-1-[(4-methoxyphenyl)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase ID: 50606
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)C#CCO
• Canonical SMILES: OCC#Cc1ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H16N2O4/c1-23-15-7-4-13(5-8-15)11-20-16-9-6-14(3-2-10-21)19-18(16)24-12-17(20)22/h4-9,21H,10-12H2,1H3
• InChIKey: GUDAMZGSFXDFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxyprop-1-yn-1-yl)-1-[(4-methoxyphenyl)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC Traditional name: 6-(3-hydroxyprop-1-yn-1-yl)-1-[(4-methoxyphenyl)methyl]-3H-pyrido[2,3-b][1,4]oxazin-2-one
• Synonyms: 6-(3-Hydroxyprop-1-ynyl)-1-(4-methoxybenzyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 6-(3-Hydroxyprop-1-ynyl)-1-(4-methoxybenzyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

Database IDs

• CAS Number: 1198425-67-0
• MDL Number: MFCD13176666
• PubChem SID: 162055369
• PubChem CID: 46737979

CALCULATED PROPERTIES

• Acid pKa: 13.963572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6546074
• LogD (pH = 7.4): 1.6546113
• Log P: 1.6546115
• Molar Refractivity: 85.2492 cm^3
• Polarizability: 33.27558 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C18H16N2O4

DETAILS

Sigma Aldrich - ADE001255

Other Notes
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