1H-1,4-Diazepine,1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-, hydrochloride (1:1) supplier

Name
ML-9 HYDROCHLORIDE
EINECS 200-258-5
CAS No. 105637-50-1
Density
Solubility ethanol: 10 mg/mL
Melting Point 196-200 °C
Formula C₁₅H₁₈Cl₂N₂O₂S
Boiling Point 508.8 °Cat760mmHg
Molecular Weight 361.29
Flash Point 261.5 °C
Transport Information
Appearance crystalline solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-1,4-Diazepine,1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-, monohydrochloride (9CI);1-(5-Chloronaphthyl-1-sulfonyl)homopiperazine hydrochloride;ML 9;
PSA 57.79000
LogP 4.62670

1H-1,4-Diazepine,1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-, hydrochloride (1:1) Specification

This chemical is called 1H-1,4-Diazepine,1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-, hydrochloride (1:1), and its IUPAC name is 1-(5-chloronaphthalen-1-yl)sulfonyl-1,4-diazepane hydrochloride. With the molecular formula of C₁₅H₁₈Cl₂N₂O₂S, its molecular weight is 361.29. The CAS registry number of this chemical is 105637-50-1. Additionally, its product categories are Protein Kinase Inhibitors and Activators. It should be stored at 2-8 °C.

Other characteristics of the can be summarised as followings: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.22; (8)ACD/KOC (pH 7.4): 7.72; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49 Å²; (13)Flash Point: 261.5 °C; (14)Enthalpy of Vaporization: 77.93 kJ/mol; (15)Boiling Point: 508.8 °C at 760 mmHg; (16)Vapour Pressure: 1.79E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(c2c1cccc(Cl)c1ccc2)N3CCCNCC3.Cl
2.InChI: InChI=1/C15H17ClN2O2S.ClH/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18;/h1-2,4-7,17H,3,8-11H2;1H
3.InChIKey: ZNRYCIVTNLZOGI-UHFFFAOYAN

Product Name

ML-9 HYDROCHLORIDE

1H-1,4-Diazepine,1-[(5-chloro-1-naphthalenyl)sulfonyl]hexahydro-, hydrochloride (1:1) Specification

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