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36067-72-8 molecular structure
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6-ethyl-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine dihydrochloride

ChemBase ID: 134265
Molecular Formular: C9H17Cl2N3O
Molecular Mass: 254.15678
Monoisotopic Mass: 253.07486754
SMILES and InChIs

SMILES:
CCN1CCc2c(oc(n2)N)CC1.Cl.Cl
Canonical SMILES:
CCN1CCc2c(CC1)nc(o2)N.Cl.Cl
InChI:
InChI=1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H
InChIKey:
HBLPYIOKPJVFQW-UHFFFAOYSA-N

Cite this record

CBID:134265 http://www.chembase.cn/molecule-134265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethyl-4H,5H,6H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine dihydrochloride
IUPAC Traditional name
6-ethyl-4H,5H,7H,8H-[1,3]oxazolo[4,5-d]azepin-2-amine dihydrochloride
Synonyms
6-Ethyl-5,6,7,8-tetrahydro-4H-oxazolo[4,5-d]azepin-2-amine dihydrochloride
Azepexole dihydrochloride
B-HT 933 dihydrochloride
CAS Number
36067-72-8
MDL Number
MFCD01529923
PubChem SID
162228542
24277762
PubChem CID
169743

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B161 external link Add to cart Please log in.
Data Source Data ID
PubChem 169743 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.827789  H Acceptors
H Donor LogD (pH = 5.5) -3.2576988 
LogD (pH = 7.4) -1.942987  Log P 0.11833876 
Molar Refractivity 51.7071 cm3 Polarizability 19.149645 Å3
Polar Surface Area 55.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Apperance
white to off-white solid expand Show data source
RTECS
RQ5831345 expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... ADRA2A(150), ADRA2B(151), ADRA2C(152) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B161 external link
Biochem/physiol Actions
Selective α2-adrenoceptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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