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1229-29-4 molecular structure
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dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine hydrochloride

ChemBase ID: 103226
Molecular Formular: C19H22ClNO
Molecular Mass: 315.83708
Monoisotopic Mass: 315.13899201
SMILES and InChIs

SMILES:
Cl.CN(C)CC/C=C\1/c2c(COc3c1cccc3)cccc2
Canonical SMILES:
CN(CC/C=C/1\c2ccccc2OCc2c1cccc2)C.Cl
InChI:
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H
InChIKey:
MHNSPTUQQIYJOT-UHFFFAOYSA-N

Cite this record

CBID:103226 http://www.chembase.cn/molecule-103226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine hydrochloride
IUPAC Traditional name
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine hydrochloride
Synonyms
3-Dibenz(b,c)oxepin 11(6H)ylidene-N,N-dimethyl-1-propanamine
11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz[b,e]oxepine hydrochloride
DOXEPIN
CAS Number
1229-29-4
EC Number
214-966-8
PubChem SID
162090852
PubChem CID
5281088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151016 external link Add to cart Please log in.
Data Source Data ID
PubChem 5281088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40824065  LogD (pH = 7.4) 1.5076776 
Log P 3.8399742  Molar Refractivity 98.2448 cm3
Polarizability 34.1806 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188-189°C expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
HQ4375000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:25 expand Show data source
Safety Statements
S:28-29-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151016 external link
Hydrochloride
White crystalline powder

REFERENCES

REFERENCES

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PATENTS

PATENTS

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