Bromfenac Methyl Ester

CAT: 1596-AR-B07834-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B07834-02Size:25 Units

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CAS Number

2445168-29-4

Synonyms

Methyl 2- (2-amino-3- (4-bromobenzoyl) phenyl) acetate

Molecular Formula

C16H14BrNO3

Molecular Weight

348.20

API Name

Bromfenac

Chemical Information

Bromfenac Methyl Ester

CAS Number	2445168-29-4
PubChem CID	125287816
IUPAC Name	methyl 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate
Molecular Formula	C16H14BrNO3
Molecular Weight	348.19
XLogP	3.6
Topological Polar Surface Area	69.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	21
Formal Charge	0
Complexity	380

SMILES

COC(=O)CC1=C(C(=CC=C1)C(=O)C2=CC=C(C=C2)Br)N

InChI

InChI=1S/C16H14BrNO3/c1-21-14(19)9-11-3-2-4-13(15(11)18)16(20)10-5-7-12(17)8-6-10/h2-8H,9,18H2,1H3

InChIKey

RTFZGDZYUBFGKT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2445168-29-4

CID: 125287816

Formula: C16H14BrNO3

MW: 348.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	348.19
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	347.01571
Monoisotopic Mass	347.01571
Topological Polar Surface Area	69.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	380
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-B07835-01	Bromfenac Ethyl Ester
AR-B05665-01	Bromfenac 3-Methyl Impurity
AR-B02061-01	Bromfenac Glucuronide
AR-B02062-01	Bromfenac Glucoside
AR-B05667-01	Bromfenac Dimer
AR-B02063-01	Bromfenac Lactam
AR-B05682-01	Bromfenac Sodium Sesquihydrate
AR-B02075-01	Bromfenac Impurity 9
AR-B02072-01	Bromfenac Impurity 3
AR-B02092-01	Bromfenac Impurity 28

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