ML221 25mg

CAT: 0628-A19446-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A19446-25Size:25 mg

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CAS Number

877636-42-5

Chemical Information

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate

4-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester is a nitrobenzoic acid.

CAS Number	877636-42-5
PubChem CID	7217941
IUPAC Name	[4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
Molecular Formula	C17H11N3O6S
Molecular Weight	385.4
XLogP	2.2
Topological Polar Surface Area	150
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	646

SMILES

C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2

InChIKey

UASIRTUMPRQVFY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 877636-42-5

CID: 7217941

Formula: C17H11N3O6S

MW: 385.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	385.4
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	385.03685625
Monoisotopic Mass	385.03685625
Topological Polar Surface Area	150 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	646
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