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56776-32-0 molecular structure
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6-chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine hydrochloride

ChemBase ID: 168791
Molecular Formular: C17H18Cl2N2O
Molecular Mass: 337.24362
Monoisotopic Mass: 336.07961857
SMILES and InChIs

SMILES:
c1c(cc2c(c1)N=C(OC2(c1ccccc1)C)NCC)Cl.Cl
Canonical SMILES:
CCNC1=Nc2ccc(cc2C(O1)(C)c1ccccc1)Cl.Cl
InChI:
InChI=1S/C17H17ClN2O.ClH/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12;/h4-11H,3H2,1-2H3,(H,19,20);1H
InChIKey:
SCBJXEBIMVRTJE-UHFFFAOYSA-N

Cite this record

CBID:168791 http://www.chembase.cn/molecule-168791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine hydrochloride
IUPAC Traditional name
etifoxine hydrochloride
Synonyms
6-Chloro-N-ethyl-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine Hydrochloride
2-Ethylamino-6-chloro-4-methyl-4-phenyl-4H-3,1-benzoxazine Hydrochloride
Etifoxin hydrochloride
Stresam
Etifoxine Hydrochloride
CAS Number
56776-32-0
PubChem SID
162262923
PubChem CID
171544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E932750 external link Add to cart
PubChem 171544 external link
Data Source Data ID Price
TRC
E932750 external link Add to cart Please log in.
Data Source Data ID
PubChem 171544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 32.780178 Å3 Polar Surface Area 33.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 4.4244604  LogD (pH = 7.4) 4.588087 
Log P 4.590648  Molar Refractivity 87.2307 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Low Melting White Solid expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E932750 external link
Psychotropic agent with anxiolytic and anticonvulsant activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Boissier, J.R., et al.: Therapie, 27, 325 (1972)
  • • Bente, D., et al.: Arzneim. Forsch., 25, 944 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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