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Erlotinib impurity 44

CAT: 0804-HY-12008Z-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12008Z-01Size:1 mg
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Description
Erlotinib impurity 44 is an impurity of Erlotinib.
CAS Number
183321-85-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Related Pathways
Others
Field of Research
Others
Purity
98.60
Smiles
ClCCOC1=CC2=NC=NC(NC3=CC=CC(C#C)=C3)=C2C=C1OCCOC
Molecular Formula
C21H20ClN3O3
Molecular Weight
397.85
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Erlotinib impurity A
CAS Number183321-85-9
PubChem CID16045728
IUPAC Name7-(2-chloroethoxy)-N-(3-ethynylphenyl)-6-(2-methoxyethoxy)quinazolin-4-amine
Molecular FormulaC21H20ClN3O3
Molecular Weight397.9
XLogP4
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count28
Formal Charge0
Complexity514
SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCCl
InChI
InChI=1S/C21H20ClN3O3/c1-3-15-5-4-6-16(11-15)25-21-17-12-19(28-10-9-26-2)20(27-8-7-22)13-18(17)23-14-24-21/h1,4-6,11-14H,7-10H2,2H3,(H,23,24,25)
InChIKey
BIHHIONDWPZXJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erlotinib impurity A
CAS: 183321-85-9
CID: 16045728
Formula: C21H20ClN3O3
MW: 397.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.9
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass397.1193192
Monoisotopic Mass397.1193192
Topological Polar Surface Area65.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
OR1005420Erlotinib impurity A
RM-E122029-01Erlotinib Impurity 3
RM-E122070-01Erlotinib Impurity 70
RM-E122093-01Erlotinib Impurity 93
RM-E122099-01Erlotinib Impurity 99
RM-E122081-01Erlotinib Impurity 81
RM-E122088-01Erlotinib Impurity 88
RM-E122034-01Erlotinib Impurity 8
RM-E122033-01Erlotinib Impurity 7
RM-E122044-01Erlotinib Impurity 44

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