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DB1976 dihydrochloride

CAT: 0607-A9971-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-A9971-1Size:1 mg
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Description
A potent PU.1 inhibitor
CAS Number
2369663-93-2
Product Name Alternative
2,2'- (selenophene-2,5-diyl) bis (1H-benzo[d]imidazole-6-carboximidamide) dihydrochloride
Purity
0.98
Solubility
Soluble in DMSO
Smiles
NC (C1=CC=C (N=C (C2=CC=C (C3=NC4=CC=C (C (N) =N) C=C4N3) [Se]2) N5) C5=C1) =N.Cl.Cl
Molecular Formula
C20H18Cl2N8Se
Molecular Weight
520.29
Storage Conditions
Store at -20°C for 3 years.

Chemical Information

DB1976 dihydrochloride
CAS Number2369663-93-2
PubChem CID146014497
IUPAC Name2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
Molecular FormulaC20H18Cl2N8Se
Molecular Weight520.3
Topological Polar Surface Area157
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity604
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)C3=CC=C([Se]3)C4=NC5=C(N4)C=C(C=C5)C(=N)N.Cl.Cl
InChI
InChI=1S/C20H16N8Se.2ClH/c21-17(22)9-1-3-11-13(7-9)27-19(25-11)15-5-6-16(29-15)20-26-12-4-2-10(18(23)24)8-14(12)28-20;;/h1-8H,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28);2*1H
InChIKey
ZXDJCXGSFWTRMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DB1976 dihydrochloride
CAS: 2369663-93-2
CID: 146014497
Formula: C20H18Cl2N8Se
MW: 520.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass520.01967
Monoisotopic Mass520.01967
Topological Polar Surface Area157 Ų
Heavy Atom Count31
Formal Charge0
Complexity604
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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