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5-chloro-N-(4-nitrophenyl)pentanamide is an organic compound that serves as a key intermediate in the synthesis of various pharmaceuticals. It is characterized by the presence of a chloro and nitro group attached to a pentanamide backbone, which contributes to its reactivity and potential applications in medicinal chemistry.

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  • 1039914-85-6 Structure
  • Basic information

    1. Product Name: 5-chloro-N-(4-nitrophenyl)pentanamide
    2. Synonyms: 5-chloro-N-(4-nitrophenyl)pentanamide;PentanaMide, 5-chloro-N-(4-nitrophenyl)-
    3. CAS NO:1039914-85-6
    4. Molecular Formula: C11H13ClN2O3
    5. Molecular Weight: 257
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 1039914-85-6.mol
  • Chemical Properties

    1. Melting Point: 121-123℃
    2. Boiling Point: 476.3±30.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.314
    6. Refractive Index: N/A
    7. Storage Temp.: Sealed in dry,Room Temperature
    8. Solubility: N/A
    9. PKA: 13.70±0.70(Predicted)
    10. CAS DataBase Reference: 5-chloro-N-(4-nitrophenyl)pentanamide(CAS DataBase Reference)
    11. NIST Chemistry Reference: 5-chloro-N-(4-nitrophenyl)pentanamide(1039914-85-6)
    12. EPA Substance Registry System: 5-chloro-N-(4-nitrophenyl)pentanamide(1039914-85-6)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 1039914-85-6(Hazardous Substances Data)

1039914-85-6 Usage

Uses

Used in Pharmaceutical Industry:
5-chloro-N-(4-nitrophenyl)pentanamide is used as a chemical intermediate for the preparation of Apixaban and its derivatives. Apixaban is an oral anticoagulant medication used to treat and prevent blood clots, making this intermediate crucial for the development and production of life-saving medications.
In the process for the preparation of Apixaban and intermediates thereof, 5-chloro-N-(4-nitrophenyl)pentanamide plays a vital role in the synthesis pathway, ensuring the efficient production of the desired active pharmaceutical ingredient (API). Its unique structural features facilitate specific chemical reactions that are essential for the formation of the final drug product.

Check Digit Verification of cas no

The CAS Registry Mumber 1039914-85-6 includes 10 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 7 digits, 1,0,3,9,9,1 and 4 respectively; the second part has 2 digits, 8 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 1039914-85:
(9*1)+(8*0)+(7*3)+(6*9)+(5*9)+(4*1)+(3*4)+(2*8)+(1*5)=166
166 % 10 = 6
So 1039914-85-6 is a valid CAS Registry Number.

1039914-85-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 5-chloro-N-(4-nitrophenyl)pentanamide

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:1039914-85-6 SDS

1039914-85-6Relevant articles and documents

Alternate synthesis of apixaban (BMS-562247), an inhibitor of blood coagulation factor Xa

Jiang, Jian'An,Ji, Yafei

, p. 72 - 79 (2013)

An alternate approach to apixaban was described. The synthesis features a novel and cost-effective synthetic strategy to construct a key N-phenylvalerolactam intermediate 4 from 4-nitroaniline. In addition, the modified synthetic route avoids the use of expensive reagents and significantly improves reaction yields. As demonstrated practically, apixaban was successfully synthesized in overall good yield (35%). Copyright Taylor & Francis Group, LLC.

Preparation method of apixaban intermediate suitable for industrial production

-

Paragraph 0032; 0036-0037, (2021/08/19)

The invention discloses a synthesis method of an apixaban intermediate suitable for industrial production. The method comprises the following steps: carrying out phase-transfer catalytic amidation reaction on paranitroaniline and 5-chlorovaleryl chloride in an organic phase and water phase two-phase system under an inorganic weakly alkaline condition to obtain an APM01 solution, and adding a sodium hydroxide water solution, and cyclizing in a pot to obtain an APM02 solution; directly carrying out alpha-reactive hydrogen dichlorination on an APM02 organic solution and phosphorus pentachloride after simple acid pickling, liquid separation and drying to obtain an APM03 solution; carrying out condensation-elimination reaction on the APM03 solution and excessive morpholine after simple acid pickling and liquid separation, and carrying out simple crystallization and purification treatment to separate out an APM04 solid, and reducing the APM04 into APM05 by sodium sulfide; and carrying out amidation-cyclization two-step one-pot reaction on the APM05 and 5-chlorovaleryl chloride to prepare a key intermediate APM07. According to the method, the synthesis efficiency of the apixaban intermediate is improved, the reaction is mild, and dangerous NaH and other expensive reagents are not used, so that the production cost is saved, the operation is simple, and the method is suitable for industrial popularization.

PROCESS FOR THE PREPARATION OF APIXABAN AND INTERMEDIATES THEREOF

-

Paragraph 0140, (2017/06/12)

The present invention refers to novel process for the preparation of Apixaban. Further, the invention also related to a process for the preparation of intermediate of Apixaban from very basic and cheap row material i.e. Aniline which is widely commercially available. The present invention provides process for preparation of Apixaban using a different sequence of synthetic steps and does not involve use of Ullmann reaction.

Design, synthesis, and biological activity of novel tetrahydropyrazolopyridone derivatives as FXa inhibitors with potent anticoagulant activity

Sun, Xiaoqing,Hong, Zexin,Liu, Moyi,Guo, Su,Yang, Di,Wang, Yong,Lan, Tian,Gao, Linyu,Qi, Hongxia,Gong, Ping,Liu, Yajing

, p. 2800 - 2810 (2017/04/18)

A series of novel tetrahydropyrazolopyridone derivatives containing 1,3,4-triazole, triazolylmethyl, and partially saturated heterocyclic moieties as P2 binding element was designed, synthesized, and evaluated in vitro for anticoagulant activity in human and rabbit plasma. All compounds showed moderate to significant potency, and compounds 15b, 15c, 20b, 20c, and 22b were further examined for their inhibitory activity against human FXa in vitro. While compounds 15c and 22b were tested for rat venous thrombosis in vivo. The most promising compound 15c, with an IC50 (FXa) value of 0.14?μM and 98% inhibition rate, warranted further investigation as an FXa inhibitor.

A pyridine derivative

-

Paragraph 0122; 0125; 0126; 0127, (2016/10/09)

The present invention relates to the field of pharmaceutical chemistry, specifically to a class of compounds containing lactam and derivative thereof, and especially to a pyridine derivative as shown in general formula (I), preparation method and the use thereof as a Factor Xa inhibitor. The present invention further relates to the medical use of the compound and derivative thereof in preparation of anticoagulant drugs, particularly to the use in preparation of drugs for preventing or treating thrombosis or embolism.

Design, synthesis, and structure–activity relationship of novel and effective apixaban derivatives as FXa inhibitors containing 1,2,4-triazole/pyrrole derivatives as P2 binding element

Wang, Yong,Sun, Xiaoqing,Yang, Di,Guo, Zhuang,Fan, Xuxu,Nie, Minhua,Zhang, Feng,Liu, Yue,Li, Yue,Wang, Yulin,Gong, Ping,Liu, Yajing

, p. 5646 - 5661 (2016/10/24)

Four series of novel and potent FXa inhibitors possessing the 1,2,4-triazole moiety and pyrrole moiety as P2 binding element and dihydroimidazole/tetrahydropyrimidine groups as P4 binding element were designed, synthesized, and evaluated for their anticoagulant activity in human and rabbit plasma in vitro. Most compounds showed moderate to excellent activity. Compounds 14a, 16, 18c, 26c, 35a, and 35b were further examined for their inhibition activity against human FXa in vitro and rat venous thrombosis in vivo. The most promising compound 14a, with an IC50(FXa) value of 0.15?μM and 99% inhibition rate, was identified for further evaluation as an FXa inhibitor.

New synthetic routes for N-substituted 1,n-diamines. II. Synthesis of selectively N-substituted tetra- and pentamethylenediamines from ω-alkanoic acid derivatives

Ramírez, María A.,Corona, María V.,Ortiz, Gisela,Salerno, Alejandra,Perillo, Isabel A.,Blanco, María M.

supporting information; experimental part, p. 1466 - 1468 (2011/06/10)

A new approach for the synthesis of selectively N-substituted tetra- and pentamethylenediamines 1 (n = 4,5) is described. The method uses N-substituted ω-haloalkanamides 2 as precursors and involves the microwave-promoted conversion into ω-azidocarboxamides 3 and later the reduction of both azido and carboxamide groups with diborane.

Design, synthesis and evaluation of 4,5-di-substituted acridone ligands with high G-quadruplex affinity and selectivity, together with low toxicity to normal cells

Cuenca, Francisco,Moore, Michael J.B.,Johnson, Karin,Guyen, Berangere,De Cian, Anne,Neidle, Stephen

supporting information; experimental part, p. 5109 - 5113 (2010/03/31)

A series of 4,5-di-substituted acridones have been designed and synthesized. Several compounds show high affinity for telomeric G-quadruplex DNA in classical and competition FRET assays, together with low duplex DNA affinity, although they do not show activity in a telomerase assay or evidence of telomere shortening. They have low toxicity against a panel of cancer cell lines and a normal human fibroblast line, and produce potent senescence-based long-term growth arrest in the MCF7 and A549 cancer cell lines.

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