4-Chlorohippuric Acid

CAT: 0572-TRC-C367420-1GSize: 1 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-C367420-1GSize:1 g

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CAS Number

13450-77-6

Synonyms

4-Chlorobenzoylglycine; N-(4-Chlorobenzoyl)glycine; N-(p-Chlorobenzoyl)glycine; Ro 11-1903; p-Chlorobenzoylglycine; p-Chlorohippuric Acid

Hazard Statement

Causes skin irritation

Purity

>95% (HPLC)

Smiles

O=C(C1=CC=C(Cl)C=C1)NCC(O)=O

Molecular Formula

C9 H8 Cl N O3

Molecular Weight

213.62

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

N-(4-Chlorobenzoyl)glycine

metabolite of zomepirac; RN given refers to parent cpd

CAS Number	13450-77-6
PubChem CID	26009
IUPAC Name	2-[(4-chlorobenzoyl)amino]acetic acid
Molecular Formula	C9H8ClNO3
Molecular Weight	213.62
XLogP	0.4
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	224

SMILES

C1=CC(=CC=C1C(=O)NCC(=O)O)Cl

InChI

InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

InChIKey

COYZIYOEXGRBHQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13450-77-6

CID: 26009

Formula: C9H8ClNO3

MW: 213.62

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	213.62
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	213.0192708
Monoisotopic Mass	213.0192708
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	224
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

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Catalog	Name
431869-01	4-Chlorohippuric Acid
431870	4-Chlorohippuric Acid-d4
RAA55560	2-Chlorohippuric acid
HCA72859	3-Chlorohippuric acid
M2952-64	4-Mercaptophenylbutyric Acid (4- (4-Mercaptophenyl) butyric Acid)
MBS6028591-01	4-Mercaptophenylbutyric Acid (4-(4-Mercaptophenyl)butyric Acid)
sc-277680	4,4,4-Trichlorobutyric acid
PC3392-01	4,4,4-Trifluorocrotonic acid
OR73423-01	4,4',4''-Nitrilotribenzoic acid
sc-262191	4,4,4-Trifluorobutyric acid

4-Chlorohippuric Acid

Chemical Information

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