CAS 55453-87-7|2-{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid|2-(11-Oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic acid|{2-oxo-9-oxatricyclo[9.4.0.0^{3,...

General Information

Structure

Molecular Formula

C₁₆H₁₂O₄

Molecular Mass

268.26408

Exact Mass

268.07355886

Charge

InChI

InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

InChIKey

QFGMXJOBTNZHEL-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2

Isomeric Smiles

C(=O)(Cc1cc2c(OCc3c(C2=O)cccc3)cc1)O

Calculated Properties

JChem

Acid pKa

3.5246782

H Acceptors

H Donor

LogD (pH = 5.5)

0.6959664

LogD (pH = 7.4)

-0.7039644

Log P

2.6639032

Molar Refractivity

72.9589

Polarizability

27.955692

Polar Surface Area

63.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid {2-oxo-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid

IUPAC name

2-{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid 2-{2-oxo-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid

Synonyms

2-(11-Oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic acidNSC 30090711-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic AcidIsoxepacArtil

Names and Identifiers

Registration numbers

PubChem CID

41448

PubChem SID

162034566

CAS Number

55453-87-7

Registration numbers

Properties

Safety Information

Product Information

95+%

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Physical Property

Chloroform

Beige Solid

130-132°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

TRC

I917700

Nonsteroidal anti-inflammatory.An impurity found in olopatadine (O575000).

Molecule Details

References

PubChem Literature

From Data Sources

• Zhao, Y., et al.: Eur. J. Med. Chem., 38, 233 (1981)

• Huston, G., et al.: Brit. J. Clin. Pharmacol., 11, 528 (1981)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC Traditional name

{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid {2-oxo-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid

IUPAC name

2-{2-oxo-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid 2-{2-oxo-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl}acetic acid

Synonyms

2-(11-Oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic acidNSC 30090711-Oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetic Acid6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic AcidIsoxepacArtil

Registration numbers

PubChem CID

PubChem SID

CAS Number

Molecule Details

I917700

Nonsteroidal anti-inflammatory.An impurity found in olopatadine (O575000).

References