GSK4112 25mg

CAT: 0628-A17135-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A17135-25Size:25 mg

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

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CAS Number

1216744-19-2

Chemical Information

Gsk4112

a Rev-erbalpha agonist; structure in first source

CAS Number	1216744-19-2
PubChem CID	50905018
IUPAC Name	tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate
Molecular Formula	C18H21ClN2O4S
Molecular Weight	396.9
XLogP	4.7
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	26
Formal Charge	0
Complexity	487

SMILES

CC(C)(C)OC(=O)CN(CC1=CC=C(C=C1)Cl)CC2=CC=C(S2)[N+](=O)[O-]

InChI

InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3

InChIKey

WYSLOKHVFKLWOU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1216744-19-2

CID: 50905018

Formula: C18H21ClN2O4S

MW: 396.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	396.9
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	396.0910560
Monoisotopic Mass	396.0910560
Topological Polar Surface Area	104 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	487
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