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16053-59-1 molecular structure
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benzyl(2-chloroethyl)[(2R)-1-phenoxypropan-2-yl]amine hydrochloride

ChemBase ID: 176283
Molecular Formular: C18H23Cl2NO
Molecular Mass: 340.28732
Monoisotopic Mass: 339.11566972
SMILES and InChIs

SMILES:
c1(OC[C@H](N(Cc2ccccc2)CCCl)C)ccccc1.Cl
Canonical SMILES:
ClCCN([C@@H](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/t16-;/m1./s1
InChIKey:
VBCPVIWPDJVHAN-PKLMIRHRSA-N

Cite this record

CBID:176283 http://www.chembase.cn/molecule-176283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(2-chloroethyl)[(2R)-1-phenoxypropan-2-yl]amine hydrochloride
IUPAC Traditional name
benzyl(2-chloroethyl)[(2R)-1-phenoxypropan-2-yl]amine hydrochloride
Synonyms
(R)-N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine Hydrochloride
(+)-N-Benzyl-N-(2-chloroethyl)-1-phenoxyisopropylamine Hydrochloride
(+)-Phenoxybenzamine Hydrochloride
d-Phenoxybenzamine Hydrochloride
(R)-Phenoxybenzamine Hydrochloride
CAS Number
16053-59-1
PubChem SID
164232193
PubChem CID
51041640

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P227995 external link Add to cart
PubChem 51041640 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 51041640 external link

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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P227995 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.

REFERENCES

REFERENCES

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  • • Portoghese, P., et al.: J. Med. Chem., 14, 561 (1971)
  • • Berry, D., et al.: Eur., J. Pharmacol., 28, 164 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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