Mefatinib Impurity 2

CAT: 1596-AR-M04069-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M04069-02Size:25 Units

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

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CAS Number

1417695-76-1

Molecular Formula

C9H5F2N3O4

Molecular Weight

257.15

API Name

Mefatinib

Chemical Information

Mefatinib Impurity 6

CAS Number	1417695-76-1
PubChem CID	176488219
IUPAC Name	7-(difluoromethoxy)-6-nitro-3H-quinazolin-4-one
Molecular Formula	C9H5F2N3O4
Molecular Weight	257.15
XLogP	1.5
Topological Polar Surface Area	96.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	384

SMILES

C1=C2C(=CC(=C1[N+](=O)[O-])OC(F)F)N=CNC2=O

InChI

InChI=1S/C9H5F2N3O4/c10-9(11)18-7-2-5-4(1-6(7)14(16)17)8(15)13-3-12-5/h1-3,9H,(H,12,13,15)

InChIKey

OKTHYIFMPRIMNI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1417695-76-1

CID: 176488219

Formula: C9H5F2N3O4

MW: 257.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	257.15
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	257.02481197
Monoisotopic Mass	257.02481197
Topological Polar Surface Area	96.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	384
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