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Mieshuan

CAT: 0572-TRC-M343800-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M343800-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51594-83-3
Synonyms
N-(4-Nitrophenyl)-carbamic acid 3-Pyridinylmethyl Ester; (4-Nitrophenyl)-carbamic Acid 3-Pyridinylmethyl Ester; RH 945
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: II
Purity
>95% (HPLC)
Smiles
O=C(OCC1=CN=CC=C1)NC2=CC=C([N+]([O-])=O)C=C2
Molecular Formula
C13H11N3O4
Molecular Weight
273.24
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Mieshuan
CAS Number51594-83-3
PubChem CID40068
IUPAC Namepyridin-3-ylmethyl N-(4-nitrophenyl)carbamate
Molecular FormulaC13H11N3O4
Molecular Weight273.24
XLogP1.8
Topological Polar Surface Area97
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity337
SMILES
C1=CC(=CN=C1)COC(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O4/c17-13(20-9-10-2-1-7-14-8-10)15-11-3-5-12(6-4-11)16(18)19/h1-8H,9H2,(H,15,17)
InChIKey
NEJBEZATSQIMQM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mieshuan
CAS: 51594-83-3
CID: 40068
Formula: C13H11N3O4
MW: 273.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight273.24
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass273.07495584
Monoisotopic Mass273.07495584
Topological Polar Surface Area97 Ų
Heavy Atom Count20
Formal Charge0
Complexity337
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-484377AMieshuan
456226Mieshuan-d4

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