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21715-43-5 molecular structure
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6-chloro-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine

ChemBase ID: 166226
Molecular Formular: C15H13ClN2O
Molecular Mass: 272.72952
Monoisotopic Mass: 272.07164073
SMILES and InChIs

SMILES:
c1c(cc2c(c1)N=C(OC2(c1ccccc1)C)N)Cl
Canonical SMILES:
Clc1ccc2c(c1)C(C)(OC(=N2)N)c1ccccc1
InChI:
InChI=1S/C15H13ClN2O/c1-15(10-5-3-2-4-6-10)12-9-11(16)7-8-13(12)18-14(17)19-15/h2-9H,1H3,(H2,17,18)
InChIKey:
PGSDPKVMKMOURZ-UHFFFAOYSA-N

Cite this record

CBID:166226 http://www.chembase.cn/molecule-166226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine
IUPAC Traditional name
6-chloro-4-methyl-4-phenyl-3,1-benzoxazin-2-amine
Synonyms
6-Chloro-4-methyl-4-phenyl-4H-3,1-benzoxazin-2-amine
2-Amino-6-chloro-4-methyl-4-phenyl-4H-3,1-benzoxazine
N-Desethyl Etifoxine
CAS Number
21715-43-5
PubChem SID
162260359
PubChem CID
16101372

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D289370 external link Add to cart
PubChem 16101372 external link
Data Source Data ID Price
TRC
D289370 external link Add to cart Please log in.
Data Source Data ID
PubChem 16101372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7950642  LogD (pH = 7.4) 3.9537625 
Log P 3.9562306  Molar Refractivity 77.7075 cm3
Polarizability 29.097256 Å3 Polar Surface Area 47.61 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 - D289370 external link
A closely related compound of Etifoxine (E932750). A 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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