Basmisanil

CAT: 0127-BUP09649-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09649-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1159600-41-5

Synonyms

RG1662, RO5186582

Purity

=98%

Smiles

Cc1onc(c1COc1ccc(cn1)C(=O)N1CCS(=O)(=O)CC1)-c1ccc(F)cc1

Chemical Information

Basmisanil

Basmisanil has been used in trials studying the treatment and basic science of Down Syndrome.

CAS Number	1159600-41-5
PubChem CID	57336276
IUPAC Name	(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-3-pyridinyl]methanone
Molecular Formula	C21H20FN3O5S
Molecular Weight	445.5
XLogP	1.9
Topological Polar Surface Area	111
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	31
Formal Charge	0
Complexity	711

SMILES

CC1=C(C(=NO1)C2=CC=C(C=C2)F)COC3=NC=C(C=C3)C(=O)N4CCS(=O)(=O)CC4

InChI

InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3

InChIKey

VCGRFBXVSFAGGA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1159600-41-5

CID: 57336276

Formula: C21H20FN3O5S

MW: 445.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	445.5
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	445.11077008
Monoisotopic Mass	445.11077008
Topological Polar Surface Area	111 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	711
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