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BMS-191095

CAT: 0607-BA6898-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6898-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
166095-21-2
Form
A solid
Molecular Formula
C22H21ClN4O2
Molecular Weight
408.88
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Bms-191095

a mitochondrial K(ATP) opener; structure in first source

CAS Number166095-21-2
PubChem CID9822753
IUPAC Name(3R,4S)-4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
Molecular FormulaC22H21ClN4O2
Molecular Weight408.9
XLogP3.3
Topological Polar Surface Area85.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity615
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C
InChI
InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)/t20-,21+/m0/s1
InChIKey
SMIKIPXIDLITMP-LEWJYISDSA-N
Chemical Structure
2D Structure
2D structure of Bms-191095
CAS: 166095-21-2
CID: 9822753
Formula: C22H21ClN4O2
MW: 408.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.9
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass408.1353036
Monoisotopic Mass408.1353036
Topological Polar Surface Area85.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity615
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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