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MDL 105519

CAT: 0013-GTR19203570-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19203570-02Size:1 ml x 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MDL 105519
CAS Number
161230-88-2
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Purity
99.67% (May vary between batches)
Smiles
C (=C (/C (O) =O) \C1=CC=CC=C1) \C=2C=3C (NC2C (O) =O) =CC (Cl) =CC3Cl
Molecular Formula
C18H11Cl2NO4
Molecular Weight
376.19
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mdl-105519

a potent ligand at the N-methyl-D-aspartate (NMDA) receptor-associated glycine recognition site; structure given in first source

CAS Number161230-88-2
PubChem CID6603913
IUPAC Name3-[(E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
Molecular FormulaC18H11Cl2NO4
Molecular Weight376.2
XLogP4.8
Topological Polar Surface Area90.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity561
SMILES
C1=CC=C(C=C1)/C(=C\C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)/C(=O)O
InChI
InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8+
InChIKey
LPWVUDLZUVBQGP-DHZHZOJOSA-N
Chemical Structure
2D Structure
2D structure of Mdl-105519
CAS: 161230-88-2
CID: 6603913
Formula: C18H11Cl2NO4
MW: 376.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.2
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass375.0065132
Monoisotopic Mass375.0065132
Topological Polar Surface Area90.4 Ų
Heavy Atom Count25
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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