RI-1

CAT: 0127-BUP09864-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09864-01Size:2 mg

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CAS Number

415713-60-9

Synonyms

RI1, RAD51 inhibitor 1

Purity

=98%

Smiles

ClC1=C(N2CCOCC2)C(=O)N(C1=O)c1ccc(Cl)c(Cl)c1

Chemical Information

3-chloro-1-(3,4-dichlorophenyl)-4-(4-morpholinyl)-1H-pyrrole-2,5-dione

an inhibitor of RAD51 that disrupts homologous recombination in human cells; structure in first source

CAS Number	415713-60-9
PubChem CID	1074953
IUPAC Name	3-chloro-1-(3,4-dichlorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione
Molecular Formula	C14H11Cl3N2O3
Molecular Weight	361.6
XLogP	3.1
Topological Polar Surface Area	49.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	519

SMILES

C1COCCN1C2=C(C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl)Cl

InChI

InChI=1S/C14H11Cl3N2O3/c15-9-2-1-8(7-10(9)16)19-13(20)11(17)12(14(19)21)18-3-5-22-6-4-18/h1-2,7H,3-6H2

InChIKey

MWSUIZKGNWELRF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 415713-60-9

CID: 1074953

Formula: C14H11Cl3N2O3

MW: 361.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	361.6
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	359.983525
Monoisotopic Mass	359.983525
Topological Polar Surface Area	49.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	519
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP03371-01	RI-2
BUP07973-01	TGFßRI-IN-3
OR1005548	5'-O-DMT-rI
OR1005393	5'-O-DMT-2'-O-TBDMS-rI
BUP12620-01	1,1,1,1-Kestohexaose
OR312388	1-Phenylbicyclo[1.1.1]pentane
OR300179	1-Isothiocyanatobicyclo[1.1.1]pentane
OR300174	1-Isocyanatobicyclo[1.1.1]pentane
PC7819M-01	1,1,1-Trifluoropropane
OR1044052-01	1,1,1-Trimethoxypropane