6-iodo-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

• ChemBase ID: 51693
• Molecular Formular: C8H7IN2O2
• Molecular Mass: 290.05785
• Monoisotopic Mass: 289.95522547
• SMILES: c1(c(cc2c(n1)OCC(=O)N2)C)I
• Canonical SMILES: O=C1COc2c(N1)cc(c(n2)I)C
• InChI: InChI=1S/C8H7IN2O2/c1-4-2-5-8(11-7(4)9)13-3-6(12)10-5/h2H,3H2,1H3,(H,10,12)
• InChIKey: MPLOVKMRKOUOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• IUPAC Traditional name: 6-iodo-7-methyl-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
• Synonyms: 6-Iodo-7-methyl-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one; 6-Iodo-7-methyl-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

Database IDs

• CAS Number: 1228666-16-7
• MDL Number: MFCD15530322
• PubChem SID: 162056456
• PubChem CID: 46318227

CALCULATED PROPERTIES

• Acid pKa: 10.844737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6063504
• LogD (pH = 7.4): 1.6062044
• Log P: 1.6063526
• Molar Refractivity: 57.0935 cm^3
• Polarizability: 21.50417 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): C8H7IN2O2

DETAILS

Sigma Aldrich - ADE001277

Other Notes
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