CAS 1186310-96-2|6-Iodo-1-(4-methoxybenzyl)-1H-pyrido-[2,3-b][1,4]oxazin-2(3H)-one|6-iodo-1-[(4-methoxyphenyl)methyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one|6-iodo-1-[(4-methoxyphenyl)methyl]-3H-py...

General Information

Structure

Molecular Formula

C₁₅H₁₃IN₂O₃

Molecular Mass

396.17979

Exact Mass

395.99709029

Charge

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

Canonic Smiles

COc1ccc(cc1)CN1C(=O)COc2c1ccc(n2)I

Isomeric Smiles

c1(ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)I

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.523799

LogD (pH = 7.4)

2.5237992

Log P

2.5237992

Molar Refractivity

86.244

Polarizability

33.490395

Polar Surface Area

51.66

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

6-Iodo-1-(4-methoxybenzyl)-1H-pyrido-[2,3-b][1,4]oxazin-2(3H)-one6-Iodo-1-(4-methoxybenzyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one6-Iodo-1-(4-methoxybenzyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one

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

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Product Information

Empirical Formula (Hill Notation)

C15H13IN2O3

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE001251

Other Notes
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Product of Adesis

Molecule Details

References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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