4'-Hydroxy aceclofenac

CAT: 0926-IH23898-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-IH23898-02Size:2 mg

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CAS Number

229308-90-1

Synonyms

2-[ (2,6-Dichloro-4-hydroxyphenyl) amino]benzeneacetic acid carboxymethyl ester

MDL Number

MFCD27977978

Smiles

C1=CC=C (C (=C1) CC (=O) OCC (=O) O) NC2=C (C=C (C=C2Cl) O) Cl

Molecular Formula

C16H13Cl2NO5

Molecular Weight

370.18 g/mol

Controlled

Chemical Information

4'-Hydroxy Aceclofenac

CAS Number	229308-90-1
PubChem CID	9842299
IUPAC Name	2-[2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetyl]oxyacetic acid
Molecular Formula	C16H13Cl2NO5
Molecular Weight	370.2
XLogP	3.6
Topological Polar Surface Area	95.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	438

SMILES

C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl

InChI

InChI=1S/C16H13Cl2NO5/c17-11-6-10(20)7-12(18)16(11)19-13-4-2-1-3-9(13)5-15(23)24-8-14(21)22/h1-4,6-7,19-20H,5,8H2,(H,21,22)

InChIKey

BTDFYMBLEDMWOK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 229308-90-1

CID: 9842299

Formula: C16H13Cl2NO5

MW: 370.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	370.2
XLogP3	3.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	369.0170779
Monoisotopic Mass	369.0170779
Topological Polar Surface Area	95.9 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	438
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
FA09391	Aceclofenac
VWC01963-01	Aceclofenac-d4,13C2
IA16911-01	Aceclofenac methyl ester
IA16910-01	Aceclofenac ethyl ester
IA16909-01	Aceclofenac benzyl ester
BA164135	Aceclofenac - Bio-X TM
FH66688-01	4-Hydroxy-4'-methoxychalcone
FH66423-01	4-Hydroxy-4'-methoxydihydrochalcone
FH67343-01	4-Hydroxy-4'-aminobiphenyl
FH70233-01	4'-Hydroxy-4-nitrostilbene

Catalog	Name
AR-A01116-01	4'-Hydroxy Aceclofenac
TRC-H726500-100MG	4’-Hydroxy Aceclofenac
HY-143772S	4-Hydroxy Aceclofenac-d4
AR-A05297-01	Aceclofenac Impurity 4
H9025-52	4’-Hydroxy Aceclofenac (2-[ (2,6-Dichloro-4-hydroxyphenyl) amino]benzeneacetic Acid Carboxymethyl Ester)
MBS6041549-01	4'-Hydroxy Aceclofenac (2-[(2,6-Dichloro-4-hydroxyphenyl)amino]benzeneacetic Acid Carboxymethyl Ester)
HY-B0634-01	Aceclofenac