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Erlotinib mesylate

CAT: 0926-FE65018-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FE65018-01Size:50 mg
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CAS Number
248594-19-6
MDL Number
MFCD08272810
Smiles
COCCOC1=C (C=C2C (=C1) C (=NC=N2) NC3=CC=CC (=C3) C#C) OCCOC.CS (=O) (=O) O
Molecular Formula
C23H27N3O7S
Molecular Weight
489.54 g/mol
Controlled
No

Chemical Information

Erlotinib mesylate
CAS Number248594-19-6
PubChem CID9913428
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;methanesulfonic acid
Molecular FormulaC23H27N3O7S
Molecular Weight489.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity618
SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.CS(=O)(=O)O
InChI
InChI=1S/C22H23N3O4.CH4O3S/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;1-5(2,3)4/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1H3,(H,2,3,4)
InChIKey
PCBNMUVSOAYYIH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erlotinib mesylate
CAS: 248594-19-6
CID: 9913428
Formula: C23H27N3O7S
MW: 489.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass489.15697138
Monoisotopic Mass489.15697138
Topological Polar Surface Area137 Ų
Heavy Atom Count34
Formal Charge0
Complexity618
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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