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

• ChemBase ID: 50619
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(ccc2c1OCC(=O)N2)C#CCO
• Canonical SMILES: OCC#Cc1ccc2c(n1)OCC(=O)N2
• InChI: InChI=1S/C10H8N2O3/c13-5-1-2-7-3-4-8-10(11-7)15-6-9(14)12-8/h3-4,13H,5-6H2,(H,12,14)
• InChIKey: LMHVWSKVTSDZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-41-5
• MDL Number: MFCD13563082
• PubChem SID: 162055382
• PubChem CID: 46318218

CALCULATED PROPERTIES

• Acid pKa: 11.020933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22373764
• LogD (pH = 7.4): 0.22364476
• Log P: 0.2237436
• Molar Refractivity: 51.0575 cm^3
• Polarizability: 19.377575 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H8N2O3

DETAILS

Sigma Aldrich - ADE001268

Other Notes
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Legal Information
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