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81771-86-0 molecular structure
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2-[(2R)-2-aminopropoxy]-1,3-dimethylbenzene hydrochloride

ChemBase ID: 174429
Molecular Formular: C11H18ClNO
Molecular Mass: 215.71972
Monoisotopic Mass: 215.10769188
SMILES and InChIs

SMILES:
c1(cccc(c1OC[C@H](N)C)C)C.Cl
Canonical SMILES:
C[C@H](COc1c(C)cccc1C)N.Cl
InChI:
InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H/t10-;/m1./s1
InChIKey:
NFEIBWMZVIVJLQ-HNCPQSOCSA-N

Cite this record

CBID:174429 http://www.chembase.cn/molecule-174429.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R)-2-aminopropoxy]-1,3-dimethylbenzene hydrochloride
IUPAC Traditional name
mexiletine hcl hydrochloride
Synonyms
(2R)-1-(2,6-Dimethylphenoxy)-2-propanamine Hydrochloride
(-)-(R)-Mexiletine Hydrochloride
(-)-Mexiletine Hydrochloride
R-(-)-Mexiletine Hydrochloride
CAS Number
81771-86-0
PubChem SID
164230339
PubChem CID
57149588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M340790 external link Add to cart
PubChem 57149588 external link
Data Source Data ID Price
TRC
M340790 external link Add to cart Please log in.
Data Source Data ID
PubChem 57149588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.52837545  LogD (pH = 7.4) 0.39041123 
Log P 2.4620085  Molar Refractivity 54.9722 cm3
Polarizability 21.605932 Å3 Polar Surface Area 35.25 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 - M340790 external link
The R-enantiomer of Mexiletine (M340800). Antiarrhythmic (class IB).

REFERENCES

REFERENCES

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  • • Singh, E.M., et al.: Br. J. Pharmacol., 44, 1 (1972)
  • • Scott, K.N., et al.: Drug Metab. Dispos., 1, 506 (1972)
  • • Chew, C.Y.C., et al.: Drugs, 17, 161 (1972)
  • • Abounassif, M.A., et al.: Anal. Profiles Drug Subs., 20, 433 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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