Aklomide

Base Information

• Chemical Name: Aklomide
• CAS No.: 3011-89-0
• Molecular Formula: C7H5 Cl N2 O3
• Molecular Weight: 200.581
• Hs Code.: 2924299090
• European Community (EC) Number: 221-143-7
• NSC Number: 758209,191832
• UNII: B0E341RA20
• DSSTox Substance ID: DTXSID3041405
• Nikkaji Number: J7.662G
• Wikidata: Q27188688
• NCI Thesaurus Code: C76410
• ChEMBL ID: CHEMBL1450565
• Mol file: 3011-89-0.mol

Synonyms:aklomide

Chemical Property of Aklomide

Chemical Property:

• Vapor Pressure: 0.000117mmHg at 25°C
• Melting Point: 171-173°C
• Refractive Index: 1.624
• Boiling Point: 335.8 °C at 760 mmHg
• PKA: 14.39±0.50(Predicted)
• Flash Point: 156.9 °C
• PSA: 88.91000
• Density: 1.52 g/cm³
• LogP: 2.57060
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.9988697
• Heavy Atom Count: 13
• Complexity: 228

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Chloro-4-Nitrobenzamide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N
• Uses: antineoplastic, antimetabolite

Technology Process of Aklomide

There total 5 articles about Aklomide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

→ Novastat (3011-89-0)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; for 3h; Reflux;

With ammonium hydroxide; In dichloromethane; Cooling with ice;

Reference yield: 90.0%

2-chloro-4-nitrobenzoyl chloride (7073-36-1) → Novastat (3011-89-0)

Guidance literature:

With ammonia;

Reference yield: 45.0%

4-nitrobenzamide (619-80-7) → Novastat (3011-89-0)

Guidance literature:

With N-chloro-succinimide; palladium diacetate; trifluoroacetic acid; at 90 ℃; for 24h; regioselective reaction; Sealed tube;

DOI:10.1016/j.catcom.2019.105784

upstream raw materials:

2-chloro-4-nitrobenzoyl chloride

2-chloro-4-nitrobenzoic acid

4-nitrobenzamide

Downstream raw materials:

4-nitro-2-chlorobenzonitrile

(2-chloro-4-nitro-benzoyl)-amidophosphoryl chloride

7-Nitro-2-phenyl-1,3-benzoxazin-2-one

C₈H₃ClN₂O₄S

Refernces

• 1、 -. "NOVEL 4,6-DISUBSTITUTED AMINOPYRIMIDINE DERIVATIVES HAVING BOTH AROMATIC AND HALOGENIC SUBSTITUENTS". Paragraph 0675; 0676. . Retrieved 2014/03/24.
• 2、 -. "3-Chloro-4-cyanophenyl 4'-substituted benzoates". . . Retrieved 2008/06/13.