6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase ID: 50615
• Molecular Formular: C7H5IN2O2
• Molecular Mass: 276.03127
• Monoisotopic Mass: 275.93957541
• SMILES: c1(ccc2c(n1)OCC(=O)N2)I
• Canonical SMILES: O=C1COc2c(N1)ccc(n2)I
• InChI: InChI=1S/C7H5IN2O2/c8-5-2-1-4-7(10-5)12-3-6(11)9-4/h1-2H,3H2,(H,9,11)
• InChIKey: XGPPXLXJNTXAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC Traditional name: 6-iodo-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• Synonyms: 6-Iodo-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 6-Iodo-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

Database IDs

• CAS Number: 1203499-25-5
• MDL Number: MFCD13176674
• PubChem SID: 162055378
• PubChem CID: 46318213

CALCULATED PROPERTIES

• Acid pKa: 10.843958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0929292
• LogD (pH = 7.4): 1.0927827
• Log P: 1.0929312
• Molar Refractivity: 52.0523 cm^3
• Polarizability: 19.784029 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H5IN2O2

DETAILS

Sigma Aldrich - ADE001264

Other Notes
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