Chelidamic acid hydrate

CAT: 0024-sc-214681Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-214681Size:5 g

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CAS Number

138-60-3

Chemical Information

Chelidamic Acid

CAS Number	138-60-3
PubChem CID	8743
IUPAC Name	4-oxo-1H-pyridine-2,6-dicarboxylic acid
Molecular Formula	C7H5NO5
Molecular Weight	183.12
XLogP	-0.4
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	320

SMILES

C1=C(NC(=CC1=O)C(=O)O)C(=O)O

InChI

InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)

InChIKey

XTLJJHGQACAZMS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 138-60-3

CID: 8743

Formula: C7H5NO5

MW: 183.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	183.12
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	183.01677226
Monoisotopic Mass	183.01677226
Topological Polar Surface Area	104 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	320
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
FC34364-01	Chelidamic acid hydrate
C07500-01	Chelidamic Acid Hydrate 95%
M20536-01	Chelidamic acid
AB0427	Chelidamic acid monohydrate
269234-01	Chelidamic acid discontinued. See 279704
326856	Aceneuramic acid hydrate
FE76764-01	Ellagic acid hydrate
FT41569-01	Tungstosilicic acid hydrate
SXB65783-01	Glycocholic Acid Hydrate
HY-N2309A-01	Kainic acid (hydrate)