AG007PPW

120638-55-3 | Sodium (2-amino-3-(4-bromobenzoyl)phenyl)acetate

AG007PPW

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CAS Number	120638-55-3
Catalog Number	AG007PPW(AGN-PC-0PEYQV)
Chemical Name	Sodium (2-amino-3-(4-bromobenzoyl)phenyl)acetate
IUPAC Name	disodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate;trihydrate
InChI	InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2
InChI Key	PPOSVVJOVKVBPW-UHFFFAOYSA-L
MDL Number	MFCD09953182
Molecular Formula	C15H13BrNNaO4
Molecular Weight	374.1618
SMILES	[O-]C(CC1=CC=CC(C(C2=CC=C(C=C2)Br)=O)=C1N)=O.[Na+].O
UNII	8ECV571Y37
Synonyms	AHR-10282, bromfenac, bromfenac sodium, Duract, ISV-303, sodium bromfenac, Xibrom, Bromfenac Sodium Sesquihydrate, 120638-55-3, Xibrom, Duract, Bromfenac sodium [USAN], UNII-8ECV571Y37, AHR 10282B, CHEBI:59176, sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate, 8ECV571Y37, BromSite, Bromfenac sodium (USAN), Sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate hydrate(2:2:3), Bromfenac monosodium salt sesquihydrate, DSSTox_CID_24206, DSSTox_RID_80119, DSSTox_GSID_44206, Bromfenac sodium hydrate, Sodium (2-amino-3-(p-bromobenzoyl)phenyl)acetate sesquihydrate, Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt, hydrate (2:3), Benzeneacetic acid, 2-amino-3-(4-bromobenzoyl)-, monosodium salt, sesquihydrate, Bromfenac ophthalmic, AHR-10282B, bromfenac sodium salt sesquihydrate, CAS-120638-55-3, NCGC00164552-01, Bromfenac ophthalmic solution, sodium [2-amino-3-(p-bromobenzoyl)phenyl]acetate sesquihydrate, Prolensa (TN), Bromday (TN), Xibrom (TN), Yellox (TN), Bromfenac(sodiumhydrate), Bromfenac sodium hydrate (JAN), CHEMBL3181947, DTXSID8044206, KS-00001FCL, 2C15H11BrNO3.2Na.H2O, Tox21_112181, AKOS016008745, Tox21_112181_1, NCGC00263519-01, BC215663, LS-172462, D03163, sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate, Sodium 2-(2-amino-3-(4-bromobenzoyl)phenyl)acetate trihydrate, disodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate;trihydrate, sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate--water (2/3), 2-amino-3-(4-bromobenzoyl)benzene-acetic acid sodium salt sesquihydrate, Bromfenac, BROMFENAC SODIUM, C15H12BrNO3.3/2H2O.Na, CID11954316, C15-H12-Br-N-O3.3/2H2-O.Na, Sodium (2-amino-3-(4-bromobenzoyl)phenyl)acetate, 2-AMINO-3-(4-BROMOBENZOYL)BENZENEACETIC ACID SODIUM SALT,

Complexity	361
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	7
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	765.994g/mol
Formal Charge	0
Heavy Atom Count	45
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	766.347g/mol
Monoisotopic Mass	763.996g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	169A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H317-H319
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

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