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91714-94-2 molecular structure
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2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

ChemBase ID: 839
Molecular Formular: C15H12BrNO3
Molecular Mass: 334.16468
Monoisotopic Mass: 333.00005525
SMILES and InChIs

SMILES:
Brc1ccc(C(=O)c2c(N)c(CC(=O)O)ccc2)cc1
Canonical SMILES:
OC(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
InChIKey:
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N

Cite this record

CBID:839 http://www.chembase.cn/molecule-839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
IUPAC Traditional name
[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid
bromfenac
Brand Name
Xibrom
Duract
Synonyms
Bromfenac sodium
Bromfenac
2-(2-Amino-3-(4-bromobenzoyl)phenyl)acetic acid
CAS Number
91714-94-2
PubChem SID
160964302
46508121
PubChem CID
60726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD118731 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.807134  H Acceptors
H Donor LogD (pH = 5.5) 1.9541916 
LogD (pH = 7.4) 0.3960935  Log P 3.660174 
Molar Refractivity 80.2643 cm3 Polarizability 30.114202 Å3
Polar Surface Area 80.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.0  LOG S -4.42 
Solubility (Water) 1.26e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.4 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00963 external link
Item Information
Drug Groups approved
Description Bromfenac is a nonsteroidal anti-inflammatory drug (NSAID) for ophthalmic use. Ophthalmic NSAIDs are becoming a cornerstone for the management of ocular pain and inflammation. Their well-characterized anti-inflammatory activity, analgesic property, and established safety record have also made NSAIDs an important tool to optimize surgical outcomes.
Indication For the treatment of postoperative inflammation in patients who have undergone cataract extraction.
Pharmacology Bromfenac ophthalmic solution is a sterile, topical, nonsteroidal anti-inflammatory drug (NSAID) for ophthalmic use.
Affected Organisms
Humans and other mammals
Absorption The plasma concentration of bromfenac following ocular administration in humans is unknown.
External Links
RxList
Drugs.com

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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