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63-92-3 molecular structure
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benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine hydrochloride

ChemBase ID: 103447
Molecular Formular: C18H23Cl2NO
Molecular Mass: 340.28732
Monoisotopic Mass: 339.11566972
SMILES and InChIs

SMILES:
Cl.CC(COc1ccccc1)N(CCCl)Cc1ccccc1
Canonical SMILES:
ClCCN(C(COc1ccccc1)C)Cc1ccccc1.Cl
InChI:
InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
InChIKey:
VBCPVIWPDJVHAN-UHFFFAOYSA-N

Cite this record

CBID:103447 http://www.chembase.cn/molecule-103447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine hydrochloride
IUPAC Traditional name
phenoxybenzamine hydrochloride
Synonyms
Benzene methanamine
N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)-benzylamine Hydrochloride
PHENOXYBENZAMINE
N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine Hydrochloride
N-2-Phenoxyisopropyl-N-benzyl-β-chloroethylamine Hydrochloride
Dibenzyline Chloride
Dibenzyline Hydrochloride
Dibenzyran
NSC 37448
Phenoxybenzamine Hydrochloride
Phenoxybenzamine HCl
benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine hydrochloride
Phenoxybenzamine hydrochloride
CAS Number
63-92-3
EC Number
200-569-7
MDL Number
MFCD00055152
PubChem SID
24277760
162102874
PubChem CID
5284441

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.206733  LogD (pH = 7.4) 3.966591 
Log P 4.639757  Molar Refractivity 88.915 cm3
Polarizability 35.003498 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
alcohol: soluble expand Show data source
Chloroform expand Show data source
DMSO expand Show data source
H2O: slightly soluble expand Show data source
Methanol expand Show data source
propylene glycol: soluble expand Show data source
Apperance
white powder expand Show data source
White Solid expand Show data source
Melting Point
137.5-140 expand Show data source
140-142°C expand Show data source
141 - 143°C expand Show data source
Hydrophobicity(logP)
4.917 expand Show data source
Storage Condition
2-8°C expand Show data source
Refrigerator, Under Inert Atmosphere expand Show data source
RTECS
DP3750000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-40 expand Show data source
R:45-36/37/38 expand Show data source
Safety Statements
22-36/37/39-45 expand Show data source
S:28-29-36/37/39-45-53 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Androgen Receptor expand Show data source
Gene Information
human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), ADRA2A(150), ADRA2B(151), ADRA2C(152) expand Show data source
Purity
≥97% expand Show data source
95% expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151821 external link
Hydrochloride
Selective α-adrenergic blocking agent. Irreversible calmodulin inhibitor.
Toronto Research Chemicals - P227990 external link
An irreversible α-antagonist. Used in the treatment of hypertension, it has a relatively slow onset and prolonged effect when compared to alternative α-blockers.
Sigma Aldrich - B019 external link
Biochem/physiol Actions
Calmodulin antagonist; α-adrenoceptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Glass, B., et al.: J. Pharm. Pharm. Sci., 9, 398 (2006)
  • • Huang, R., et al.: Chem. Res. Toxicol., 21, 659 (2006)
  • • Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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