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Compound EN300-6733598

CAT: 0931-TPL0438-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-TPL0438-01Size:200 mg
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CAS Number
1704081-85-5
Bioactivity
Compound EN300-6733598, with CAS No. 1704081-85-5, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound EN300-6733598 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
Smiles
Cl.CC1(C)OB(OC1(C)C)c1ccc2nc[nH]c2c1
Molecular Formula
C13H18BClN2O2
Molecular Weight
280.558
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-benzodiazole hydrochloride
CAS Number1704081-85-5
PubChem CID91759347
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole;hydrochloride
Molecular FormulaC13H18BClN2O2
Molecular Weight280.56
Topological Polar Surface Area47.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity319
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=CN3.Cl
InChI
InChI=1S/C13H17BN2O2.ClH/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;/h5-8H,1-4H3,(H,15,16);1H
InChIKey
NTBBBFVYOSIVGI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-benzodiazole hydrochloride
CAS: 1704081-85-5
CID: 91759347
Formula: C13H18BClN2O2
MW: 280.56
Interactive 3D Structure
Loading 3D structure...
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Computed Properties
PropertyValue
Molecular Weight280.56
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass280.1149857
Monoisotopic Mass280.1149857
Topological Polar Surface Area47.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity319
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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