PPC-NB

CAT: 0607-BA2438-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2438-50Size:50 mg

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

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CAS Number

1887040-81-4

Form

A liquid

Molecular Formula

C15H14N2O5S2

Molecular Weight

366.41

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Ppc-NB

CAS Number	1887040-81-4
PubChem CID	118938613
IUPAC Name	(4-nitrophenyl) 2-(pyridin-2-yldisulfanyl)propyl carbonate
Molecular Formula	C15H14N2O5S2
Molecular Weight	366.4
XLogP	3.8
Topological Polar Surface Area	145
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	24
Formal Charge	0
Complexity	413

SMILES

CC(COC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])SSC2=CC=CC=N2

InChI

InChI=1S/C15H14N2O5S2/c1-11(23-24-14-4-2-3-9-16-14)10-21-15(18)22-13-7-5-12(6-8-13)17(19)20/h2-9,11H,10H2,1H3

InChIKey

AFINOVIFQZMCHN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1887040-81-4

CID: 118938613

Formula: C15H14N2O5S2

MW: 366.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	366.4
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	366.03441390
Monoisotopic Mass	366.03441390
Topological Polar Surface Area	145 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	413
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