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Compound Fr12420

CAT: 0013-GTR19269805-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269805-01Size:1 mg
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Description
Compound Fr12420, with CAS No. 335033-68-6, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12420 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
335033-68-6
Smiles
Cl.CNCc1cc2sccc2n1C
Molecular Formula
C9H12N2S.ClH
Molecular Weight
216.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-methyl-N-[(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methyl]amine hydrochloride
CAS Number335033-68-6
PubChem CID18525750
IUPAC NameN-methyl-1-(4-methylthieno[3,2-b]pyrrol-5-yl)methanamine;hydrochloride
Molecular FormulaC9H13ClN2S
Molecular Weight216.73
Topological Polar Surface Area45.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity163
SMILES
CNCC1=CC2=C(N1C)C=CS2.Cl
InChI
InChI=1S/C9H12N2S.ClH/c1-10-6-7-5-9-8(11(7)2)3-4-12-9;/h3-5,10H,6H2,1-2H3;1H
InChIKey
JUWOUDJRMHOUBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-methyl-N-[(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methyl]amine hydrochloride
CAS: 335033-68-6
CID: 18525750
Formula: C9H13ClN2S
MW: 216.73
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.73
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass216.0487973
Monoisotopic Mass216.0487973
Topological Polar Surface Area45.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity163
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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GTR19269806-01Compound Fr12469
GTR19269829-01Compound Fr12680
GTR19269783-01Compound Fr12270
GTR19269844-01Compound Fr12840
GTR19269804-01Compound Fr12418

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ALX-550-516-M025Compound A
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B7337-5Compound 401
XXC35825-01Compound 3a
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PDK0296-01Compound PDK0296
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