Neratinib CAS#: 698387-09-6; 凯望编码 (ChemWhat Code): 100406

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Neratinib
IUPAC Name(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
分子结构Structure of Neratinib CAS 698387-09-6
CAS编号 698387-09-6
EINECS NumberNo data available
MDL NumberMFCD09752958
Beilstein Registry NumberNo data available
别名neratinibNeratinib(2E)-N-[4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)-2-butenamide(2E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide(E)-N-[4-((3-chloro-4-((pyridine-2-yl)methoxy)phenyl)amino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide(E)-N-(4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-3-cyano-7-ethyloxyquinolin-6-yl)-4-(dimethylamino)but-2-enamide(E)-N-[4-[[3-chloro-4-[(pyridin-2-yl)methoxy]phenyl]amino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
分子式C30H29ClN6O3
分子量557.043
InChIInChI=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+
InChI KeyJWNPDZNEKVCWMY-VQHVLOKHSA-N
Canonical SMILESCCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)OCc4ccccn4
Patent Information
Patent IDTitlePublication Date
US2006/79515Method for the treatment of polycystic kidney disease2006
US2006/270669Method of preparing 3-cyano-quinolines and intermediates made thereby2006

Physical Data

AppearanceWhite to yellow powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
182 – 184acetonitrile, tetrahydrofuran
178 – 183
Density, g·cm-3Comment (Density)
5.577E-08Press = 0.2 MPa

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6500
Chemical shifts13Cdimethylsulfoxide-d6
Chemical shiftsdimethylsulfoxide-d6300
Neratinib CAS#: 698387-09-6 NMRHNMR of Neratinib CAS 698387-09-6
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Bandspotassium bromide
Description (Mass Spectrometry)
electrospray ionisation (ESI), spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Neratinib CAS 698387-09-6
Route of Synthesis (ROS) of Neratinib CAS 698387-09-6
ConditionsYield
Stage #1: (E)-4-(dimethylamino)-2-butenoic acid hydrochloride With oxalyl dichloride; N,N-dimethyl-formamide In tetrahydrofuran at 0 – 30℃; for 2h;
Stage #2: 6-amino-4-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino]-7-ethoxyquinoline-3-carbonitrile In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 0 – 5℃; for 3 – 16h;		80%

Safety and Hazards

Pictogram(s)health-hazard
SignalDanger
GHS Hazard StatementsH360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP201, P202, P281, P308+P313, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD 49/g
Druglikeness
Lipinski rules component
分子量557.052
logP3.866
HBA7
HBD2
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)112.4
Rotatable Bond (RotB)12
Matching Veber Rules1
Use Pattern
Neratinib CAS#: 698387-09-6 a tyrosine kinase inhibitor for prolonged adjuvant treatment of early-stage HER2-positive breast cancer.
Neratinib CAS#: 698387-09-6
Neratinib CAS#: 698387-09-6
Neratinib CAS#: 698387-09-6

试剂采购

没有试剂厂商? 向凯望发送快速询价
想要被列为试剂厂商? (付费服务) 点击这里联系凯望

认证生产商

Caming Pharmaceutical Ltdhttp://www.caming.com/
想要被列为认证生产商 (需要通过认证)? 请下载并填写 这份表格并发邮件到approved-manufacturers@chemwhat.com

其他供应商

Watson International Limited 访问Watson官网

如需其他帮助，请联系我们

联系我们获取其它信息或服务 点击这里联系凯望