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MC2050 HCl

CAT: 0013-GTR19208362-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208362-02Size:50 mg
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Description
MC2050 HCl
CAS Number
1301757-19-6
Smiles
Cl.Cl.O=c1nc (SCCN2CCN (CC2) c2ccccn2) [nH]c2ccccc12
Molecular Formula
C19H23Cl2N5OS
Molecular Weight
440.387
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MC2050 HCl
CAS Number1301757-19-6
PubChem CID136201716
IUPAC Name2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one;dihydrochloride
Molecular FormulaC19H23Cl2N5OS
Molecular Weight440.4
Topological Polar Surface Area86.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity520
SMILES
C1CN(CCN1CCSC2=NC3=CC=CC=C3C(=O)N2)C4=CC=CC=N4.Cl.Cl
InChI
InChI=1S/C19H21N5OS.2ClH/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17;;/h1-8H,9-14H2,(H,21,22,25);2*1H
InChIKey
LGUFWJGLDSDLAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MC2050 HCl
CAS: 1301757-19-6
CID: 136201716
Formula: C19H23Cl2N5OS
MW: 440.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass439.1000369
Monoisotopic Mass439.1000369
Topological Polar Surface Area86.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity520
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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CatalogName
555720MC2050 HCl

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