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DG172 dihydrochloride

CAT: 0127-BUP02130-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP02130-01Size:2 mg
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CAS Number
1361504-77-9
Synonyms
DG172 (dihydrochloride), DG-172 dihydrochloride
Purity
=98%
Smiles
Cl.Cl.CN1CCN(CC1)c1ccc(\C=C(/C#N)c2ccccc2Br)cc1

Chemical Information

DG172 dihydrochloride
CAS Number1361504-77-9
PubChem CID57342888
IUPAC Name(Z)-2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile;dihydrochloride
Molecular FormulaC20H22BrCl2N3
Molecular Weight455.2
Topological Polar Surface Area30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity478
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)/C=C(\C#N)/C3=CC=CC=C3Br.Cl.Cl
InChI
InChI=1S/C20H20BrN3.2ClH/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21;;/h2-9,14H,10-13H2,1H3;2*1H/b17-14+;;
InChIKey
SABUORLIDVBCPI-WTLOABTRSA-N
Chemical Structure
2D Structure
2D structure of DG172 dihydrochloride
CAS: 1361504-77-9
CID: 57342888
Formula: C20H22BrCl2N3
MW: 455.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass453.03742
Monoisotopic Mass453.03742
Topological Polar Surface Area30.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity478
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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