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105637-50-1 molecular structure
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1-[(5-chloronaphthalen-1-yl)sulfonyl]-1,4-diazepane hydrochloride

ChemBase ID: 91577
Molecular Formular: C15H18Cl2N2O2S
Molecular Mass: 361.28662
Monoisotopic Mass: 360.04660419
SMILES and InChIs

SMILES:
Clc1cccc2c(cccc12)S(=O)(=O)N1CCCNCC1.Cl
Canonical SMILES:
Clc1cccc2c1cccc2S(=O)(=O)N1CCNCCC1.Cl
InChI:
InChI=1S/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
InChIKey:
ZNRYCIVTNLZOGI-UHFFFAOYSA-N

Cite this record

CBID:91577 http://www.chembase.cn/molecule-91577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(5-chloronaphthalen-1-yl)sulfonyl]-1,4-diazepane hydrochloride
IUPAC Traditional name
1-(5-chloronaphthalen-1-ylsulfonyl)-1,4-diazepane hydrochloride
Synonyms
1-(5-Chloronaphthalenesulphonyl)-1H-hexahydro-1,4-diazepine hydrochloride [ML-9]
ML-9
1-(5-Chloronaphthalenesulfonyl)-1H-hexahydro-1,4-diazepine, Hydrochloride
1-(5-Chloronaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride
ML-9
1-(5-CHLORONAPHTHALENE-1-SULFONYL)-1H-HEXAHYDRO-1,4-DIAZEPINE
1-(5-CHLORONAPHTHALENE-SULFONYL)HOMOPIPERAZINE
CAS Number
105637-50-1
MDL Number
MFCD00065525
PubChem SID
162078276
24278297
PubChem CID
108047

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.31623873  LogD (pH = 7.4) 1.4177849 
Log P 2.1441815  Molar Refractivity 84.8851 cm3
Polarizability 34.98344 Å3 Polar Surface Area 49.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
ethanol: soluble10 mg/mL expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
white powder expand Show data source
White Solid expand Show data source
Melting Point
189-194°C expand Show data source
196-200°C expand Show data source
Storage Condition
-20°C expand Show data source
-20°C Freezer expand Show data source
Storage Warning
Harmful expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... SLC2A1(6513), SLC2A4(6517) expand Show data source
Purity
≥99% (TLC) expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02158889 external link
(ML-9) Hydrochloride Purity: 99% Specifically inhibits MLC kinase.
MP Biomedicals - 02159750 external link
Hydrochloride
Inhibits myosin light-chain kinase.
Apollo Scientific Ltd - OR7351T external link
Inhibits the catalytic activities of several protein linases competitively with respect to ATP. Also found to be a new type of vascular relaxant.
Sigma Aldrich - C1172 external link
Biochem/physiol Actions
Inhibits natural killer (NK) cell activity in a dose-dependent manner without affecting target cell binding. Shown to inhibit insulin-induced translocation of both GLUT4 and GLUT1 in a dose-dependent manner. Also reported to inhibit agonist-induced Ca2+ entry into endothelial cells and catecholamine secretion in intact and permeabilized chromaffin cells.
Toronto Research Chemicals - C373500 external link
Inhibits the catalytic activities of several protein kinases competitively with respect to ATP and exhibited different Ki values toward each protein kinase. Also found to be a new type of vascular relaxant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Saitoh, M., et al., J. Biol. Chem., 262: 7796 (1987).
  • • Saitoh, M. et al., Biochem. Biophys. Res. Commun., 140: 280 (1986).
  • • Hidaka, H., et al.: J. Biol. Chem., 262, 16, 7796 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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