Imatinib Impurity 43

CAT: 1596-AR-I03334-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I03334-02Size:25 Units

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

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CAS Number

475587-23-6

Molecular Formula

C16H13N5O2

Molecular Weight

307.31

API Name

Imatinib

Chemical Information

N-(2-Methyl-5-nitrophenyl)-4-(2-pyridinyl)-2-pyrimidinamine

CAS Number	475587-23-6
PubChem CID	9857734
IUPAC Name	N-(2-methyl-5-nitrophenyl)-4-pyridin-2-ylpyrimidin-2-amine
Molecular Formula	C16H13N5O2
Molecular Weight	307.31
XLogP	2.9
Topological Polar Surface Area	96.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	402

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC2=NC=CC(=N2)C3=CC=CC=N3

InChI

InChI=1S/C16H13N5O2/c1-11-5-6-12(21(22)23)10-15(11)20-16-18-9-7-14(19-16)13-4-2-3-8-17-13/h2-10H,1H3,(H,18,19,20)

InChIKey

PSQYYLFCJSRCNH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 475587-23-6

CID: 9857734

Formula: C16H13N5O2

MW: 307.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	307.31
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	307.10692467
Monoisotopic Mass	307.10692467
Topological Polar Surface Area	96.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	402
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