Xanthurenic Acid-d4

CAT: 0024-sc-474023Size: 2.5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-474023Size:2.5 mg

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CAS Number

1329611-28-0

Chemical Information

Xanthurenic Acid-d4

CAS Number	1329611-28-0
PubChem CID	136234088
IUPAC Name	3,5,6,7-tetradeuterio-4,8-dihydroxyquinoline-2-carboxylic acid
Molecular Formula	C10H7NO4
Molecular Weight	209.19
XLogP	1.3
Topological Polar Surface Area	90.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	258

SMILES

[2H]C1=C(C2=C(C(=C1[2H])O)N=C(C(=C2O)[2H])C(=O)O)[2H]

InChI

InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/i1D,2D,3D,4D

InChIKey

FBZONXHGGPHHIY-RHQRLBAQSA-N

Chemical Structure

2D Structure

CAS: 1329611-28-0

CID: 136234088

Formula: C10H7NO4

MW: 209.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.19
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	209.06261469
Monoisotopic Mass	209.06261469
Topological Polar Surface Area	90.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	258
Isotope Atom Count	4
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
TRC-X743502-2.5MG	Xanthurenic Acid-d4
FX28736-01	Xanthurenic acid