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

• ChemBase ID: 45010
• Molecular Formular: C15H13IN2O3
• Molecular Mass: 396.17979
• Monoisotopic Mass: 395.99709029
• SMILES: c1(ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)I
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)COc2c1ccc(n2)I
• InChI: InChI=1S/C15H13IN2O3/c1-20-11-4-2-10(3-5-11)8-18-12-6-7-13(16)17-15(12)21-9-14(18)19/h2-7H,8-9H2,1H3
• InChIKey: LBZVLEPWTWGEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1186310-96-2
• MDL Number: MFCD12922826
• PubChem SID: 162049773
• PubChem CID: 46737975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.523799
• LogD (pH = 7.4): 2.5237992
• Log P: 2.5237992
• Molar Refractivity: 86.244 cm^3
• Polarizability: 33.490395 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H13IN2O3

DETAILS

Sigma Aldrich - ADE001251

Other Notes
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