DJ001

CAT: 0127-BUP15154-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP15154-02Size:10 mg

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

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CAS Number

2161305-12-8

Purity

=98%

Smiles

N(/C=C\C(=O)C1=CC=CC=C1)C2=CC(N(=O)=O)=CC=C2

Chemical Information

(Z)-3-(3-nitroanilino)-1-phenylprop-2-en-1-one

CAS Number	2161305-12-8
PubChem CID	44161060
IUPAC Name	(Z)-3-(3-nitroanilino)-1-phenylprop-2-en-1-one
Molecular Formula	C15H12N2O3
Molecular Weight	268.27
XLogP	3.8
Topological Polar Surface Area	74.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	370

SMILES

C1=CC=C(C=C1)C(=O)/C=C\NC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C15H12N2O3/c18-15(12-5-2-1-3-6-12)9-10-16-13-7-4-8-14(11-13)17(19)20/h1-11,16H/b10-9-

InChIKey

OVTJWWUGQKIRCL-KTKRTIGZSA-N

Chemical Structure

2D Structure

CAS: 2161305-12-8

CID: 44161060

Formula: C15H12N2O3

MW: 268.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	268.27
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	268.08479225
Monoisotopic Mass	268.08479225
Topological Polar Surface Area	74.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	370
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA3034-50	DJ001
TBI3800-5MG	DJ001, PTPσ inhibitor