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

• ChemBase ID: 45011
• Molecular Formular: C15H13IN2O3
• Molecular Mass: 396.17979
• Monoisotopic Mass: 395.99709029
• SMILES: c1c(cc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)I
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)COc2c1cc(I)cn2
• InChI: InChI=1S/C15H13IN2O3/c1-20-12-4-2-10(3-5-12)8-18-13-6-11(16)7-17-15(13)21-9-14(18)19/h2-7H,8-9H2,1H3
• InChIKey: WWDPKQHIQKMFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1186310-81-5
• MDL Number: MFCD12922827
• PubChem SID: 162049774
• PubChem CID: 46737976

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4912078
• LogD (pH = 7.4): 2.4912114
• Log P: 2.4912114
• Molar Refractivity: 86.5359 cm^3
• Polarizability: 33.412655 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 - ADE001252

Other Notes
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