Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
Lapatinib ditosylate structure
Lapatinib ditosylate structure

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 View more+
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

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