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BMS-960

CAT: 0127-BUP02230-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02230-06Size:500 mg
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CAS Number
1265321-86-5
Synonyms
BMS 960, BMS960
Purity
=95%
Smiles
C(F)(F)(F)C1=C(ON=C1C2=CC=CC=C2)C3=NC(=NO3)C4=CC=C([C@@H](CN5C[C@@H](C(O)=O)CCC5)O)C=C4

Chemical Information

(S)-1-((S)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)piperidine-3-carboxylic acid
CAS Number1265321-86-5
PubChem CID50925337
IUPAC Name(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
Molecular FormulaC26H23F3N4O5
Molecular Weight528.5
XLogP1.4
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity793
SMILES
C1C[C@@H](CN(C1)C[C@H](C2=CC=C(C=C2)C3=NOC(=N3)C4=C(C(=NO4)C5=CC=CC=C5)C(F)(F)F)O)C(=O)O
InChI
InChI=1S/C26H23F3N4O5/c27-26(28,29)20-21(16-5-2-1-3-6-16)31-37-22(20)24-30-23(32-38-24)17-10-8-15(9-11-17)19(34)14-33-12-4-7-18(13-33)25(35)36/h1-3,5-6,8-11,18-19,34H,4,7,12-14H2,(H,35,36)/t18-,19+/m0/s1
InChIKey
KEQLVIFRZVZQOA-RBUKOAKNSA-N
Chemical Structure
2D Structure
2D structure of (S)-1-((S)-2-hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)phenyl)ethyl)piperidine-3-carboxylic acid
CAS: 1265321-86-5
CID: 50925337
Formula: C26H23F3N4O5
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass528.16205433
Monoisotopic Mass528.16205433
Topological Polar Surface Area126 Ų
Heavy Atom Count38
Formal Charge0
Complexity793
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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T26866-01BMS-960
HY-120611-01BMS-960 (free base)
A4144-1AZ 960
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