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CH5424802 (Alectinib) Hydrochloride

CAT: 0572-TRC-C183365-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C183365-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256589-74-8
Synonyms
5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, hydrochloride (1:1); Alectinib hydrochloride
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
Cl.CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6
Molecular Formula
C30 H34 N4 O2 . Cl H
Molecular Weight
519.08
InChI
InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H
Additionnal Information
IUPAC name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Alectinib Hydrochloride

Alectinib hydrochloride is a hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains an alectinib(1+).

CAS Number1256589-74-8
PubChem CID53239799
IUPAC Name9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile;hydrochloride
Molecular FormulaC30H35ClN4O2
Molecular Weight519.1
Topological Polar Surface Area72.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity867
SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl
InChI
InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H
InChIKey
GYABBVHSRIHYJR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alectinib Hydrochloride
CAS: 1256589-74-8
CID: 53239799
Formula: C30H35ClN4O2
MW: 519.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass518.2448541
Monoisotopic Mass518.2448541
Topological Polar Surface Area72.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity867
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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A11134-50Alectinib (CH5424802) 50mg
A11134-10Alectinib (CH5424802) 10mg
A11134-100Alectinib (CH5424802) 100mg
A11134-500Alectinib (CH5424802) 500mg
A11134-5Alectinib (CH5424802) 5mg
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