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Erlotinib-13C6

CAT: 0931-T35915Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T35915Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1211107-68-4
Target
EGFR, Autophagy
Related Pathways
Tyrosine Kinase/Adaptors, JAK/STAT signaling, Angiogenesis, Autophagy
Bioactivity
Erlotinib-13C6 (CP-358774-13C6) is a 13C-labeled Erlotinib. Erlotinib is a directly acting EGFR tyrosine kinase inhibitor, with an IC50 of 2 nM for human EGFR[1].
Smiles
COCCOc1cc2ncnc(N[13c]3[13cH][13cH][13cH][13c]([13cH]3)C#C)c2cc1OCCOC
Molecular Formula
C22H23N3O4
Molecular Weight
399.397
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Erlotinib-13C6
CAS Number1211107-68-4
PubChem CID49849307
IUPAC NameN-(5-ethynyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
Molecular FormulaC22H23N3O4
Molecular Weight399.39
XLogP3.3
Topological Polar Surface Area74.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity525
SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)N[13C]3=[13CH][13CH]=[13CH][13C](=[13CH]3)C#C)OCCOC
InChI
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)/i5+1,6+1,7+1,12+1,16+1,17+1
InChIKey
AAKJLRGGTJKAMG-GQGGUIAASA-N
Chemical Structure
2D Structure
2D structure of Erlotinib-13C6
CAS: 1211107-68-4
CID: 49849307
Formula: C22H23N3O4
MW: 399.39
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.39
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass399.18898524
Monoisotopic Mass399.18898524
Topological Polar Surface Area74.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity525
Isotope Atom Count6
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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T19312-01Erlotinib-d6 hydrochloride
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T38035-01Phenol-13C6
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Alternative Products

CatalogName
HY-50896S1Erlotinib-13C6
HY-12008S1Erlotinib-13C6 (hydrochloride)
CS-O-00724Erlotinib-13C6 Hydrochloride
A3397-5000Erlotinib

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