Lapatinib ditosylate
- Iupac Name：N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
- CAS No.: 388082-78-8
- Molecular Weight：925.455
- Modify Date.: 2022-04-23 09:21
- Introduction: anticancer
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1. Names and Identifiers
- 1.1 Name
- Lapatinib ditosylate
- 1.2 Synonyms
4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-, 4-methylbenzenesulfonate, hydrate (1:2:1) Lapatinib Ditosilate Lapatinib ditosylate (USAN) Lapatinib ditosylate monohydrate N-[3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[[2-(methylsulfonyl)ethyl]amino]methyl]-2-furanyl]-4-quinazolinamine, 4-methylbenzenesulfonate, hydrate (1:2:1) N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine 4-methylbenzenesulfonate hydrate (1:2:1) N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]quinazolin-4-amine bis(4-methylbenzenesulfonate) hydrate T66 BN DNJ EMR CG DO1R CF&& H- BT5OJ E1M2SW1 &&2 p-Tosoh H2O
- 1.3 CAS No.
- 388082-78-8
- 1.4 CID
- 11557040
- 1.5 EINECS(EC#)
- 642-915-3
- 1.6 Molecular Formula
- C43H44ClFN4O11S3 (isomer)
- 1.7 Inchi
- InChI=1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2
- 1.8 InChkey
- XNRVGTHNYCNCFF-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.O
- 1.10 Isomers Smiles
- CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl.O
2. Properties
- 3.1 Density
- 1.381
- 3.1 Melting point
- 240-2420C
- 3.1 Boiling point
- 750.7°C at 760 mmHg
- 3.1 Refractive index
- n20/D 1.5520(lit.)
- 3.1 Flash Point
- 407.8°C
- 3.1 Precise Quality
- 924.17400
- 3.1 PSA
- 240.23000
- 3.1 logP
- 12.32880
- 3.1 Appearance
- Yellow solid
3. Use and Manufacturing
- 4.1 GHS Classification
- Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
H360 (50%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H362 (25%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
H372 (25%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
H373 (25%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
H413 (75%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.
Precautionary Statement Codes
P201, P202, P260, P263, P264, P270, P273, P281, P308+P313, P314, P405, and P501
- 4.2 Usage
- anticancer
4. Safety and Handling
- 5.1 Hazard Codes
- Xi,N
- 5.1 Risk Statements
- S24-S37-S61
- 5.1 Safety Statements
- R43:May cause sensitization by skin contact. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | H413 May cause long lasting harmful effects to aquatic life |
| Precautionary statement(s) | |
| Prevention | P273 Avoid release to the environment. |
| Response | none |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
388082-78-8Total: 25 Synthesis Route
8. Other Information
- 8.0 Uses
- anticancer
- 8.1 Uses
- binds to a(1), dopamine, histamine H1, muscarinic, and serotonin type 2 (5-HT2) receptors atypical antipsychotic agent
9. Computational chemical data
- Molecular Weight: 925.455g/mol
- Molecular Formula: C43H44ClFN4O11S3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 942.1841276
- Monoisotopic Mass: 942.1841276
- Complexity: 1100
- Rotatable Bond Count: 13
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 16
- Topological Polar Surface Area: 241
- Heavy Atom Count: 63
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 4
- CACTVS Substructure Key Fingerprint: AAADcfB/vQBkAAAAAAAAAAAAAAAAASAAAAA8YMGDAAAAAACx/AAAHwYQCAAADA7l3i639/bIFMqoA6ZzZHDCiGk1J/AJ2Lm+b9iOLvPF//uHPSjs0BPY6ae42fOeGEACAAICCAAwgAQABAQQAAAAAAAAAA==
11. Realated Product Infomation
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