Gentisuric acid

CAT: 0024-sc-487165Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-487165Size:1 g

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CAS Number

25351-24-0

Chemical Information

Gentisuric acid

Gentisuric acid is a N-acylglycine.

CAS Number	25351-24-0
PubChem CID	161488
IUPAC Name	2-[(2,5-dihydroxybenzoyl)amino]acetic acid
Molecular Formula	C9H9NO5
Molecular Weight	211.17
XLogP	0.6
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	255

SMILES

C1=CC(=C(C=C1O)C(=O)NCC(=O)O)O

InChI

InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

InChIKey

FBFATOOJCPDQOZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 25351-24-0

CID: 161488

Formula: C9H9NO5

MW: 211.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	211.17
XLogP3	0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	211.04807239
Monoisotopic Mass	211.04807239
Topological Polar Surface Area	107 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	255
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
sc-218569	Gentisic acid sodium salt
sc-207666	Ethylenediaminediacetic Acid Dipropionic Acid
sc-278835	Chenodeoxycholic acid, free acid
sc-278835A	Chenodeoxycholic acid, free acid
sc-258296	Trifluoroacetic acid, anhydride with trifluoromethanesulfonic acid
sc-489909	Fluvoxamine Acid Trifluoroacetic Acid Salt
sc-202686	L-Ascorbic acid, free acid
sc-208143	P-Aminobenzoic acid, Free Acid
sc-208143B	P-Aminobenzoic acid, Free Acid
sc-208143A	P-Aminobenzoic acid, Free Acid

Catalog	Name
MBS5822295	Gentisuric acid
HY-W338852R-01	Gentisuric acid (Standard)
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)