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Compound Fr13540

CAT: 0013-GTR19269931-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269931-01Size:1 mg
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Description
Compound Fr13540, with CAS No. 95373-40-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13540 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.
CAS Number
95373-40-3
Smiles
Cl.Clc1ccccc1CSC1=NCCCN1 |t:10|
Molecular Formula
C11H13ClN2S.ClH
Molecular Weight
277.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride

2-(2-Chlorobenzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride is an organochlorine compound.

CAS Number95373-40-3
PubChem CID2936645
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
Molecular FormulaC11H14Cl2N2S
Molecular Weight277.2
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity233
SMILES
C1CNC(=NC1)SCC2=CC=CC=C2Cl.Cl
InChI
InChI=1S/C11H13ClN2S.ClH/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11;/h1-2,4-5H,3,6-8H2,(H,13,14);1H
InChIKey
IGBYVLPLKYJBGQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(2-Chlorobenzyl)thio]-1,4,5,6-tetrahydropyrimidine hydrochloride
CAS: 95373-40-3
CID: 2936645
Formula: C11H14Cl2N2S
MW: 277.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight277.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass276.0254750
Monoisotopic Mass276.0254750
Topological Polar Surface Area49.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity233
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

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GTR19269925-01Compound Fr13453
GTR19269906-01Compound Fr13290
GTR19269881-01Compound Fr13143
GTR19269808-01Compound Fr12500
GTR19269933-01Compound Fr13556
GTR19269927-01Compound Fr13457

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
Fr16729-01Compound Fr16729
PDK0296-01Compound PDK0296
PDK0264-01Compound PDK0264
Fr14090-01Compound Fr14090
Fr14018-01Compound Fr14018
Fr13991-01Compound Fr13991
Fr13830-01Compound Fr13830
Fr13814-01Compound Fr13814

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