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ML381

CAT: 0013-GTR19197037-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197037-01Size:1 mg
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Description
ML381 is a selective M5 muscarinic acetylcholine receptor antagonist. This small molecule tool compound is used in research to investigate the role of the M5 receptor subtype in both in vitro binding assays and in vivo models of central nervous system function.
CAS Number
1623481-80-0
Field of Research
Neuroscience
Purity
99.87% (May vary between batches)
Smiles
C (N ([C@@H] (C) C1=CC=CC=N1) C) (=O) C=2C=C (COC3=CC (C (C) =O) =CC=C3) ON2
Molecular Formula
C21H21N3O4
Molecular Weight
379.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ML381
CAS Number1623481-80-0
PubChem CID42519285
IUPAC Name5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,2-oxazole-3-carboxamide
Molecular FormulaC21H21N3O4
Molecular Weight379.4
XLogP2.2
Topological Polar Surface Area85.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity544
SMILES
C[C@@H](C1=CC=CC=N1)N(C)C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(=O)C
InChI
InChI=1S/C21H21N3O4/c1-14(19-9-4-5-10-22-19)24(3)21(26)20-12-18(28-23-20)13-27-17-8-6-7-16(11-17)15(2)25/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKey
JMYDHMCYZKRDPD-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of ML381
CAS: 1623481-80-0
CID: 42519285
Formula: C21H21N3O4
MW: 379.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass379.15320616
Monoisotopic Mass379.15320616
Topological Polar Surface Area85.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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