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53464-72-5 molecular structure
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8-(diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride

ChemBase ID: 104752
Molecular Formular: C22H38ClNO5
Molecular Mass: 431.99382
Monoisotopic Mass: 431.243851
SMILES and InChIs

SMILES:
Cl.CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
Canonical SMILES:
CCN(CCCCCCCCOC(=O)c1cc(OC)c(c(c1)OC)OC)CC.Cl
InChI:
InChI=1S/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H
InChIKey:
KFJZVXKPPQIYCG-UHFFFAOYSA-N

Cite this record

CBID:104752 http://www.chembase.cn/molecule-104752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride
IUPAC Traditional name
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride
Synonyms
TMB 8 hydrochloride
TMB-8 · HCl
8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate hydrochloride
TMB-8
8-(Diethylamino)octyl-3,4,5-trimethoxybenzoate
3,4,5-TRIMETHOXYBENZOIC ACID 8-(DIETHYLAMINO) OCTYL ESTER HYDROCHLORIDE
3,4,5-Trimethoxybenzoic Acid 8-(Diethylamino)octyl Ester, Hydrochloride
3,4,5-三甲氧基苯甲酸(8-二乙氨基正辛基)酯 盐酸盐
CAS Number
53464-72-5
EC Number
258-574-5
MDL Number
MFCD00012502
Beilstein Number
5466611
PubChem SID
24899933
162091850
PubChem CID
6917843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6917843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1102437  LogD (pH = 7.4) 1.7671113 
Log P 4.5915666  Molar Refractivity 112.9032 cm3
Polarizability 44.087944 Å3 Polar Surface Area 57.23 Å2
Rotatable Bonds 16  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
88-89°C expand Show data source
94-97 °C(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) 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
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(CH3O)3C6H2CO2(CH2)8N(C2H5)2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02157064 external link
Hydrochloride
Purity: 98%
Inhibits intracellular calcium mobilization.
Sigma Aldrich - 861804 external link
Application

• Pharmacologically active inhibitor of hepatitis C virus life cycle1
Sigma Aldrich - T111 external link
包装
25 mg in poly bottle
Application

• Pharmacologically active inhibitor of hepatitis C virus life cycle1
Toronto Research Chemicals - T795650 external link
A calcium antagonist and a protein kinase C inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chiou, C.Y., et al., Br. J. Pharmacol. , 553 : 279, (1985).
  • • Donowitz, M., et al., Am. J. Physiol. , 250 : G691, (1986).
  • • Yamada, Y., et al.: Neurosic. Lett., 90, 338 (1988)
  • • Kojima, I., et al.: Biochem. J., 232, 87 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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