JTC 801
- Iupac Name：N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide;hydrochloride
- CAS No.: 244218-51-7
- Molecular Weight：447.963
- Modify Date.: 2022-12-08 15:45
1. Names and Identifiers
- 1.1 Name
- JTC 801
- 1.2 Synonyms
Benzamide,N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]-, hydrochloride JTC 801 HCl JTC-801 hydrochloride JTC-801/JTC801 N-(4-Amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]benzamide monohydrochloride N-(4-Amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]benzamidehydrochloride N-(4-AMino-2-Methyl-quinolin-6-yl)-2-(4-ethyl-phenoxyMethyl)-benzaMide hydrochloride
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- 1.3 CAS No.
- 244218-51-7
- 1.4 CID
- 5311339
- 1.5 Molecular Formula
- C26H25N3O2.ClH (isomer)
- 1.6 Inchi
- NQLIYKXNAXKMBL-UHFFFAOYSA-N
- 1.7 InChIkey
- NQLIYKXNAXKMBL-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- Cl.CCC1=CC=C(OCC2=CC=CC=C2C(=O)NC2=CC3=C(N)C=C(C)N=C3C=C2)C=C1
- 1.9 Isomers Smiles
- Cl.CCC1=CC=C(OCC2=CC=CC=C2C(=O)NC2=CC3=C(N)C=C(C)N=C3C=C2)C=C1
2. Properties
- 2.1 Density
- 1.2±0.1 g/cm3 (Predicted)
- 2.1 Melting point
- 235℃
- 2.1 Boiling point
- 580.9±50.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.688 (Predicted)
- 2.1 Flash Point
- 305.1±30.1 °C (Predicted)
- 2.1 logP
- 5.53 (Predicted)
- 2.1 StorageTemp
- Inert atmosphere,2-8°C
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- 36
- 3.1 Safety Statements
- 26
- 3.1 WGK Germany
- 1
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Other Information
- 5.0 Target
- Value
- 5.1 Opioid receptor-like1 (ORL1)
- 94 nM
- 5.2 Uses
- JTC 801 is a novel opioid receptor-like1 (ORL1) receptor antagonist.
- 5.3 Biological Activity
- High affinity, selective NOP receptor antagonist (K i = 8.2 nM). Displays approximately 12.5-, 129- and 1055-fold selectivity over human μ -, κ - and δ -opioid receptors respectively. In vivo shows anti-nociceptive effects in acute pain models. Orally active.
6. Computational chemical data
- Molecular Weight: 447.963g/mol
- Molecular Formula: C26H25N3O2.ClH
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 447.1713548
- Monoisotopic Mass: 447.1713548
- Complexity: 577
- Rotatable Bond Count: 6
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 77.2
- Heavy Atom Count: 32
- 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: 2
- CACTVS Substructure Key Fingerprint: AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAyhngIyxvLIFACoAyVyVACCiCAlIiAImCE2bNgMJvLE9duGPSjk1BHI6Ye6yKCOoACAQAASAABAAQCAACQAAAAAAAAAAA==
7. Recommended Suppliers
-
- Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
- Tel:86-21-61124658
JTC 801
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2019/06/12
Inquire
-
- Products:Carbomer
- Tel:+86-571-86904883
-
- Products:focus in pharmaceutical R & D outsourcing service .we provides chemical synthesis outsourcing services for new drug research and development projects for international pharmaceutical companies
- Tel:86-25-66112885
JTC801
- Purity:99%Packing: 200kg/bag FOB
- Price:
- Time: 2023/07/26
Inquire
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8. Realated Product Infomation
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