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

• ChemBase ID: 50618
• Molecular Formular: C11H13IN2O2
• Molecular Mass: 332.13759
• Monoisotopic Mass: 332.00217567
• SMILES: c1(ccc2c(n1)OCC(=O)N2C(C)(C)C)I
• Canonical SMILES: O=C1COc2c(N1C(C)(C)C)ccc(n2)I
• InChI: InChI=1S/C11H13IN2O2/c1-11(2,3)14-7-4-5-8(12)13-10(7)16-6-9(14)15/h4-5H,6H2,1-3H3
• InChIKey: GMFWLVGOOMFZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-26-6
• MDL Number: MFCD13563081
• PubChem SID: 162055381
• PubChem CID: 46318217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0109568
• LogD (pH = 7.4): 2.0109568
• Log P: 2.0109568
• Molar Refractivity: 68.9738 cm^3
• Polarizability: 26.961506 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H13IN2O2

DETAILS

Sigma Aldrich - ADE001267

Other Notes
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