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Cilofexor Tromethamine

CAT: 0572-TRC-C845620-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C845620-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2253764-93-9
Synonyms
Cilofexor Tromethamine
Hazard Statement
No Data Available
Smiles
NC(CO)(CO)CO.OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
Molecular Formula
C28 H22 Cl3 N3 O5 . C4 H11 N O3
Molecular Weight
707.985
InChI
InChI=1S/C28H22Cl3N3O5.C4H11NO3/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23;5-4(1-6,2-7)3-8/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36);6-8H,1-3,5H2
Additionnal Information
IUPAC name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

Cilofexor tromethamine
CAS Number2253764-93-9
PubChem CID138756741
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid
Molecular FormulaC32H33Cl3N4O8
Molecular Weight708.0
Topological Polar Surface Area196
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count47
Formal Charge0
Complexity921
SMILES
C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl.C(C(CO)(CO)N)O
InChI
InChI=1S/C28H22Cl3N3O5.C4H11NO3/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23;5-4(1-6,2-7)3-8/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36);6-8H,1-3,5H2
InChIKey
CUWTTWVBVUZPAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cilofexor tromethamine
CAS: 2253764-93-9
CID: 138756741
Formula: C32H33Cl3N4O8
MW: 708.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass706.136397
Monoisotopic Mass706.136397
Topological Polar Surface Area196 Ų
Heavy Atom Count47
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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