RP-54745 100mg

CAT: 0628-A19681-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A19681-100Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

135330-08-4

Chemical Information

RP 54745

structure given in first source; inhibits macrophage stimulation and interleukin-1 production

CAS Number	135330-08-4
PubChem CID	126203
IUPAC Name	4-chloro-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)dithiol-3-one
Molecular Formula	C13H12ClNOS2
Molecular Weight	297.8
XLogP	3.7
Topological Polar Surface Area	70.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	398

SMILES

CC1C2=CC=CC=C2CCN1C3=C(C(=O)SS3)Cl

InChI

InChI=1S/C13H12ClNOS2/c1-8-10-5-3-2-4-9(10)6-7-15(8)12-11(14)13(16)18-17-12/h2-5,8H,6-7H2,1H3

InChIKey

BEJJGVDFQORITE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 135330-08-4

CID: 126203

Formula: C13H12ClNOS2

MW: 297.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	297.8
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	297.0048840
Monoisotopic Mass	297.0048840
Topological Polar Surface Area	70.9 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	398
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes