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Cas Database |
| Name |
Neratinib |
EINECS | 811-237-1 |
| CAS No. | 698387-09-6 | Density | 1.337 g/cm3 |
| PSA | 112.40000 | LogP | 6.07848 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C30H29ClN6O3 | Boiling Point | 756.97 °C at 760 mmHg |
| Molecular Weight | 557.052 | Flash Point | 411.601 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(E)-N-[4-[3-Chloro-4-[(2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide;(E)-N-[4-[[3-Chloro-4-((pyridin-2-yl)methoxy)phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)-2-butenamide;HKI 272;HKI-272(Neratinib); |
Article Data | 15 |
Neratinib Synthetic route
- 848139-78-6
6-amino-4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-ethoxyquinoline-3-carbonitrile
- 501332-27-0
4-N,N-dimethylaminocrotonoylchloride Hydrochloride
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| With sodium hydroxide In 1-methyl-pyrrolidin-2-one; water at 10 - 40℃; for 15h; Solvent; | 98% |
- 52334-92-6
2-(N,N-dimethylamino)ethoxide
- 1269662-79-4
diethyl ({[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]carbamoyl}methyl)phosphonate
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| Stage #1: diethyl ({[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]carbamoyl}methyl)phosphonate With sodium ethanolate; lithium chloride In ethanol at -5℃; for 0.5h; Stage #2: 2-(N,N-dimethylamino)ethoxide In ethanol for 0.666667h; Temperature; Solvent; Reagent/catalyst; | 95.9% |
- 3616-56-6
dimethylaminoacetaldehyde diethyl acetal
- 1269662-79-4
diethyl ({[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]carbamoyl}methyl)phosphonate
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| Stage #1: dimethylaminoacetaldehyde diethyl acetal With hydrogenchloride; water at 0 - 40℃; Inert atmosphere; Stage #2: diethyl ({[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]carbamoyl}methyl)phosphonate With sodium ethanolate; lithium chloride In ethanol; water at -20℃; for 3h; | 95.2% |
- 848139-78-6
6-amino-4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-ethoxyquinoline-3-carbonitrile
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| Stage #1: (2E)-4-(dimethylamino)but-2-enoic acid hydrochloride With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0 - 5℃; Inert atmosphere; Stage #2: 6-amino-4-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino]-7-ethoxyquinoline-3-carbonitrile In 1-methyl-pyrrolidin-2-one; dichloromethane at 10 - 25℃; | 95% |
- 1269662-79-4
diethyl ({[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]carbamoyl}methyl)phosphonate
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| Stage #1: diethyl ({[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]carbamoyl}methyl)phosphonate With sodium ethanolate; lithium chloride In ethanol at 0℃; for 0.5h; Stage #2: dimethylaminoacetaldehyde-sodium bisulfite adduct In ethanol for 3h; | 94.1% |
- 848139-78-6
6-amino-4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-ethoxyquinoline-3-carbonitrile
- 1055943-40-2
trans-4-dimethylamino crotonic acid chloride hydrochloride salt
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran at 0 - 10℃; for 1h; Reagent/catalyst; Inert atmosphere; | 93% |
| In 1-methyl-pyrrolidin-2-one at -25 - -20℃; for 5h; Temperature; | 86.72% |
| In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 0 - 5℃; for 5h; Product distribution / selectivity; | 68% |
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol | 88.7% |
| With triethylamine In ethanol; acetonitrile at 73℃; |
- 524955-09-7
3-chloro-4-(2-pyridylmethoxy)aniline
- 848133-88-0
4-chloro-6-(5-(dimethylamino)-2-oxopent-3-enyl)-7-ethoxyquinoline-3-carbonitrile
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| With pyridine hydrochloride In isopropyl alcohol Heating; | 85% |
- 3964-52-1
2-chloro 4-aminophenol
- 6959-47-3
2-chloromethylpyridine hydrochloride
- 848133-88-0
4-chloro-6-(5-(dimethylamino)-2-oxopent-3-enyl)-7-ethoxyquinoline-3-carbonitrile
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| Stage #1: 2-chloro 4-aminophenol; 2-chloromethylpyridine hydrochloride; 4-chloro-6-(5-(dimethylamino)-2-oxopent-3-enyl)-7-ethoxyquinoline-3-carbonitrile In tetrahydrofuran at 65℃; for 6h; Inert atmosphere; Stage #2: With potassium carbonate; potassium iodide In tetrahydrofuran at 60℃; for 16h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; | 82.73% |
- 1056149-69-9
(2E)-(N,N-dimethylamino)-2-butenoyl chloride
- 698387-09-6
neratinib
| Conditions | Yield |
|---|---|
| Stage #1: 4-[4-(2-pyridylmethoxy)-3-chloro]amino-6-amino-3-cyano-7-ethoxyquinoline; (2E)-(N,N-dimethylamino)-2-butenoyl chloride With 1-methyl-pyrrolidin-2-one In tetrahydrofuran for 3 - 16h; Stage #2: With water In tetrahydrofuran at 40℃; Stage #3: With sodium hydroxide In tetrahydrofuran; water pH=10 - 11; | 80% |
Neratinib Chemical Properties
IUPAC Name: (E)-N-[4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
Following is the structure of Neratinib (CAS NO.698387-09-6):
Empirical Formula: C30H29ClN6O3
Molecular Weight: 557.0427
Index of Refraction: 1.667
Molar Refractivity: 155.073 cm3
Molar Volume: 416.758 cm3
Density: 1.337 g/cm3
Flash Point: 411.601 °C
Polarizability: 61.476 10-24cm3
Surface Tension: 69.572 dyne/cm
Enthalpy of Vaporization: 110.281 kJ/mol
Boiling Point of Neratinib (CAS NO.698387-09-6): 756.97 °C at 760 mmHg
Canonical SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C
Isomeric SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C
InChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Neratinib Specification
Neratinib , its cas register number 698387-09-6. It also can be called (2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide ; HKI 272 ; HKI-272 ; and UNII-JJH94R3PWB .
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