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Erlotinib

CAT: 0572-TRC-E625008-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E625008-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
183321-74-6
Synonyms
Erlotinib; 4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-; N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine; 4-[(3-Ethynylphenyl)amino]-6,7-bis(2-methoxyethoxy)quinazoline; NSC 718781; OSI 744; R 1415
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Molecular Formula
C22 H23 N3 O4
Molecular Weight
393.44
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)
Additionnal Information
IUPAC name: N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Erlotinib

Erlotinib is a quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions. It has a role as an antineoplastic agent, a protein kinase inhibitor and an epidermal growth factor receptor antagonist. It is an aromatic ether, a member of quinazolines, a secondary amino compound and a terminal acetylenic compound.

CAS Number183321-74-6
PubChem CID176870
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
Molecular FormulaC22H23N3O4
Molecular Weight393.4
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)NC3=CC=CC(=C3)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)
InChIKey
AAKJLRGGTJKAMG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erlotinib
CAS: 183321-74-6
CID: 176870
Formula: C22H23N3O4
MW: 393.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass393.16885622
Monoisotopic Mass393.16885622
Topological Polar Surface Area74.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity525
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

Alternative Products

CatalogName
A3397-5000Erlotinib
A8234-5000Erlotinib Hydrochloride
CS-EO-02363Erlotinib D4
BE164419-01Erlotinib base
467343-01Tetrahydro Erlotinib
HY-50896S2Erlotinib-d4

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