TNKS-2-IN-1

CAT: 0127-BUP11470-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11470-01Size:10 mg

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

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CAS Number

4765-59-7

Purity

=98%

Smiles

[O-][N+](=O)c1ccc(cc1)-c1nc(=O)c2ccccc2[nH]1

Chemical Information

2-(4-Nitrophenyl)quinazolin-4(1H)-one

CAS Number	4765-59-7
PubChem CID	135402338
IUPAC Name	2-(4-nitrophenyl)-3H-quinazolin-4-one
Molecular Formula	C14H9N3O3
Molecular Weight	267.24
XLogP	2.2
Topological Polar Surface Area	87.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	20
Formal Charge	0
Complexity	435

SMILES

C1=CC=C2C(=C1)C(=O)NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C14H9N3O3/c18-14-11-3-1-2-4-12(11)15-13(16-14)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,16,18)

InChIKey

PDSXUXCWTDUVSZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4765-59-7

CID: 135402338

Formula: C14H9N3O3

MW: 267.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	267.24
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	267.06439116
Monoisotopic Mass	267.06439116
Topological Polar Surface Area	87.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	435
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

Catalog	Name
BUP09211-01	TNKS-2-IN-2
BUP08390-01	PARP1/2/TNKS1/2-IN-1
OR96366-01	1,1,1,2,2,2-Hexaphenyldisilane
OR1052394-01	[1,1':2',1'':2'',1'''-Quaterphenyl]-2-amine
OR1020893	1,1,2,2-Tetramethyl ethane-1,1,2,2-tetracarboxylate
PC8729	1-Bromo-1,1,2,2-tetrafluoro-2- (1,2,2,2-tetrafluoroethoxy) ethane
PC450236-01	1,2- (1,1,2,2-Tetrafluoroethoxy) ethane
OR1028495	1,2-Dimethyl-1,1,2,2-Tetraphenyldisilane
OR310288-01	1,1,2,2-Tetramethyl-1,2-diphenyldisilane
DE4002	1-Iodoethane-1,1,2,2,2-D5