Comanic acid

CAT: 0127-OR322025-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR322025-01Size:250 mg

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CAS Number

499-05-8

MDL Number

MFCD00059958

Purity

98%

Smiles

OC(=O)C1=CC(=O)C=CO1

Chemical Information

Comanic Acid

CAS Number	499-05-8
PubChem CID	12305536
IUPAC Name	4-oxopyran-2-carboxylic acid
Molecular Formula	C6H4O4
Molecular Weight	140.09
XLogP	-0.1
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=COC(=CC1=O)C(=O)O

InChI

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

InChIKey

UFMDRPPBUAPWBK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 499-05-8

CID: 12305536

Formula: C6H4O4

MW: 140.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	140.09
XLogP3	-0.1
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

Catalog	Name
OR1071368-01	Acid-apeg6-acid
BIM1576-01	Okadaic acid, free acid
BIF6400-01	Fusidic acid, free acid
BIFK0050-01	Carnosic Acid, Free Acid
BIPG1005-01	Acid-PEG3-SS-PEG3-Acid
BIPG1004-01	Acid-PEG2-SS-PEG2-Acid
BIPG1007-01	Acid-PEG6-SS-PEG6-Acid
OR1076924-01	Chenodeoxycholic Acid Impurity 1; Allochenodeoxycholic Acid
BIPG1006-01	Acid-PEG4-S-S-PEG4-Acid
OR1015184-01	Tetradecanoic Acid

Catalog	Name
FC11880	Comanic acid
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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)
P0320-01	Polyinosinic Acid-Polycytidylic Acid