Coumalic acid

CAT: 1489-C7180-02Size: 5 gDry Ice: NoHazardous: No

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CAT#:1489-C7180-02Size:5 g

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CAS Number

500-05-0

Purity

0.97

Chemical Information

Coumalic acid

Coumalic acid is a pyranone.

CAS Number	500-05-0
PubChem CID	68141
IUPAC Name	6-oxopyran-3-carboxylic acid
Molecular Formula	C6H4O4
Molecular Weight	140.09
XLogP	0
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	236

SMILES

C1=CC(=O)OC=C1C(=O)O

InChI

InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)

InChIKey

ORGPJDKNYMVLFL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 500-05-0

CID: 68141

Formula: C6H4O4

MW: 140.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	140.09
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	140.01095860
Monoisotopic Mass	140.01095860
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	236
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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D9980-01	Erythorbic Acid
A7240-01	Lipoic acid
N8060-01	Nicotinic Acid
F8090-01	Folic Acid
D9740-01	Dehydroacetic acid
V5470-01	Ethylenesulfonic acid
G8880-01	Salicylhydroxamic acid

Catalog	Name
445067-01	Coumalic Acid
OR1071368-01	Acid-apeg6-acid
M2859	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)
MBS651473-01	Ambuic acid ((+)-Ambuic acid)