N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amine structure

3D Mol Similar

N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amine

: Iupac Name：N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine; CAS No.: 231278-20-9; Molecular Weight：505.71; Modify Date.: 2022-11-25 01:08; Introduction: Lapatinib intermediate N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amineSupplier View more+

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1. Names and Identifiers

: 1.1 Name; N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amine; 1.2 Synonyms; (6-iodo-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-quinazolin-4-yl)amine [3-chloro-4-(3-fluorobenzyloxy)phenyl]-(6-iodoquinazolin-4-yl)amine [3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl](6-iodoquinazol 4-[3-Chloro-4-(3-fluorobenzyloxy)anilino]-6-iodoquinazoline 4-[3-Chloro-4-(3-fluorobenzyloxy)phenylamino]-6-iodoquinazolin 4-[3-Chloro-4-(3-fluorobenzyloxy)phenylamino]-6-iodoquinazoline 4-Quinazolinamine, N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodo- 6-Iodo-4-[3-chloro-4-(3-fluorobenzyloxy)anilino]quinazoline Lapatinib Impurity 25 Lapatinib Intermediate 2 N-(3-Chloro-4-((3-fluorobenzyl) N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-iodoquinazolin-4-amine N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-6-iodoquinazolin-4-aMine N-[3-Chloro-4-(3-fluorobenzyloxy) phenyl]-6-iodoquinazolin-5-amine N-[3-Chloro-4-(3-fluorobenzyloxy)-phenyl]-6-iodoquinazolin-4-amine N-[3-chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodo-quinazolin-4yl-amine N-[3-chloro-4-(3-fluorobenzyloxy)phenylJ-6-iodoquinazolin-4-amine N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methanesulphonyl) ethyl]amino}methyl)-2-furyl]-4-quinazolin amine ditosylate N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-iodo-4-quinazolinamine N-{3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-iodoquinazolin-4-amine N-{3-Chloro-4-[(3-fluorophenyl)-methoxy]-phenyl}-6-iodo-4-quinazolinamine N-{3-chloro-4-[(3-fluorophenyl)Methoxy]phenyl}-6-iodoquinazolin-4-aMine; View all

1.3 CAS No.: 231278-20-9

1.4 CID: 10174519

1.5 EINECS(EC#): 607-200-2

1.6 Molecular Formula: C21H14ClFIN3O (isomer)

1.7 Inchi: InChI=1S/C21H14ClFIN3O/c22-18-10-16(5-7-20(18)28-11-13-2-1-3-14(23)8-13)27-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12H,11H2,(H,25,26,27)

1.8 InChIkey: UHFPFDMMKYQMLC-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)I)Cl

1.10 Isomers Smiles: C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)I)Cl

2. Properties

2.1 Density: 1.691

2.1 Melting point: 222-224 oC

2.1 Boiling point: 581.326 oC at 760 mmHg

2.1 Refractive index: 1.724

2.1 Flash Point: 305.375 oC

2.1 Precise Quality: 504.98500

2.1 PSA: 47.04000

2.1 logP: 6.42250

2.1 Appearance: yellow solid

2.2 Storage: -20°C Freezer

2.3 Chemical Properties: Yellow Solid

2.4 Color/Form: Powder

2.5 pKa: 5.04±0.50(Predicted)

2.6 Water Solubility: Slightly soluble in water.

2.7 StorageTemp: Keep in dark place,Inert atmosphere,Room temperature

3. Use and Manufacturing

3.1 Usage: Lapatinib intermediate N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amineSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: S26-S36/37/39

4.1 Safety Statements: R36/37/38:Irritating to eyes, respiratory system and skin .

4.1 Specification: N-[3-Chloro-4-(3-fluorobenzyloxy)phenyl]-6-iodoquinazolin-4-amine (CAS NO.231278-20-9), its Synonyms are N-[3-Chloro-4-(3-fluorobenzyloxy)-phenyl]-6-iodoquinazolin-4-amine ; N-{3-Chloro-4-[(3-fluorophenyl)-methoxy]-phenyl}-6-iodo-4-quinazolinamine ; 6-Iodo-4-[3-chloro-4-(3-fluorobenzyloxy)anilino]quinazoline ; N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-iodo-4-quinazolinamine . It is yellow solid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

231278-20-9Total: 16 Synthesis Route

456-47-3 80 Suppliers

231278-20-9 205 Suppliers

Literatures:
Journal of Medicinal Chemistry, , vol. 53, # 24 p. 8546 - 8555
Yield: null

350-30-1 122 Suppliers

231278-20-9 205 Suppliers

Literatures:
Journal of Medicinal Chemistry, , vol. 53, # 24 p. 8546 - 8555
Yield: null

456-41-7 166 Suppliers

231278-20-9 205 Suppliers

Literatures:
Bioorganic and Medicinal Chemistry Letters, , vol. 16, # 17 p. 4686 - 4691
Yield: null

View all

8. Precursor and Product

precursor:

350-30-1

456-41-7

5326-47-6

1885-29-6

16064-08-7

619-08-9

98556-31-1

202197-26-0

1227853-05-5

443882-99-3

944483-37-8

202197-25-9

132131-24-9

903597-10-4

456-47-3

View all

product :

231278-84-5

388082-78-8

231277-92-2

9. Other Information

9.0 Usage: 4-[3-Chloro-4-(3-fluorobenzyloxy)phenylamino]-6-iodoquinazoline is used as an organic chemical synthesis intermediate.

9.1 Chemical Properties: Yellow Solid

9.2 Uses: Lapatinib intermediate

10. Computational chemical data

Molecular Weight: 505.71g/mol
Molecular Formula: C₂₁H₁₄ClFIN₃O
Compound Is Canonicalized: True
XLogP3-AA: 6.3
Exact Mass: 504.98542
Monoisotopic Mass: 504.98542
Complexity: 504
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 47
Heavy Atom Count: 28
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: 1
CACTVS Substructure Key Fingerprint: AAADccB7IQAEAgAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHwIwAAAADA6jni419vbIFACgAyZjZACCiCkxJ+AJ2CA+b5iMLuPF+9uGPCjs0BPI6CewwCAOAEAAAAICCAAAgAAABAQQAAAAAAAAAA==

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CAS 231278-20-9 N-(3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-iodoquinazolin-4-amine