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HPPE

CAT: 0127-BUP12406-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12406-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1325721-55-8
Purity
=98%
Smiles
CN1C=2C(N=C1NC=3SC=4C(N3)=CC=C(C(F)(F)F)C4)=CC(C(NCCOCCO)=O)=CC2

Chemical Information

Bach1-IN-1
CAS Number1325721-55-8
PubChem CID86656888
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.5
XLogP3.4
Topological Polar Surface Area130
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity676
SMILES
CN1C2=C(C=C(C=C2)C(=O)NCCOCCO)N=C1NC3=NC4=C(S3)C=C(C=C4)C(F)(F)F
InChI
InChI=1S/C21H20F3N5O3S/c1-29-16-5-2-12(18(31)25-6-8-32-9-7-30)10-15(16)26-19(29)28-20-27-14-4-3-13(21(22,23)24)11-17(14)33-20/h2-5,10-11,30H,6-9H2,1H3,(H,25,31)(H,26,27,28)
InChIKey
BJSHVWKLYLAKTP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bach1-IN-1
CAS: 1325721-55-8
CID: 86656888
Formula: C21H20F3N5O3S
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.5
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass479.12389518
Monoisotopic Mass479.12389518
Topological Polar Surface Area130 Ų
Heavy Atom Count33
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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