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Compound Fr13041

CAT: 0931-Fr13041-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13041-02Size:2 mg
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CAS Number
212715-44-1
Bioactivity
Compound Fr13041, with CAS No. 212715-44-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13041 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.CCN1c2ccccc2N(C)CCC1=O
Molecular Formula
C12H16N2O.ClH
Molecular Weight
240.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Ethyl-5-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one hydrochloride
CAS Number212715-44-1
PubChem CID2824990
IUPAC Name5-ethyl-1-methyl-2,3-dihydro-1,5-benzodiazepin-4-one;hydrochloride
Molecular FormulaC12H17ClN2O
Molecular Weight240.73
Topological Polar Surface Area23.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity242
SMILES
CCN1C(=O)CCN(C2=CC=CC=C21)C.Cl
InChI
InChI=1S/C12H16N2O.ClH/c1-3-14-11-7-5-4-6-10(11)13(2)9-8-12(14)15;/h4-7H,3,8-9H2,1-2H3;1H
InChIKey
LMRZLBOZNISRAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Ethyl-5-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one hydrochloride
CAS: 212715-44-1
CID: 2824990
Formula: C12H17ClN2O
MW: 240.73
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.73
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass240.1029409
Monoisotopic Mass240.1029409
Topological Polar Surface Area23.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity242
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

Related Products

CatalogName
Fr13841-01Compound Fr13841
Fr13045-01Compound Fr13045
Fr13341-01Compound Fr13341
Fr13047-01Compound Fr13047
Fr13042-01Compound Fr13042
Fr13001-01Compound Fr13001
Fr13641-01Compound Fr13641
Fr13741-01Compound Fr13741
Fr13051-01Compound Fr13051
Fr13011-01Compound Fr13011

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CatalogName
ALX-550-516-M025Compound A
C8444-50Compound C108
C5824-10GPR120 Compound A
A8197-5.1Compound 56
B7337-5Compound 401
XXC35825-01Compound 3a
HY-14176-01Compound E
HY-U00358Compound 2
1898-200Compound 34
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