11-[3-(Dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol
Basic information
- CAS
4504-88-5- Standard SMILES
CN(C)CCCC1(O)c2ccccc2COc2ccccc21- InChIKey
ZEKLFUWSVQYTOO-UHFFFAOYSA-N- Molecular formula
- C19H23NO2
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.17287898
Names & identifiers
- Preferred name
- 11-[3-(Dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol
- IUPAC
- 11-[3-(dimethylamino)propyl]-6H-benzo[c][1]benzoxepin-11-ol
- English name
- 11-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol
- Molecular formula
- C19H23NO2
- Molecular weight
- 297.39
Names & synonyms
Doxepinol4504-88-511-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-olEINECS 224-821-0BRN 1292658DOXEPIN IMPURITY BUNII-7O29I2R0ZG7O29I2R0ZG11-Hydroxy-11-(3-dimethylaminopropyl)-6,11-dihydrodibenz(b,e)oxepineDIBENZ(b,e)OXEPIN-11-OL, 6,11-DIHYDRO-11-(3-DIMETHYLAMINOPROPYL)-Dibenz(b,e)oxepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-11-hydroxy-11-(3-(Dimethylamino)propyl)-6,11-dihydrodibenz(b,e)oxepin-11-ol
Show more names
Doxepin USP Related Compound BDoxepin Hydrochloride impurity B(11RS)-11-[3-(Dimethylamino)-propylDoxepin Hydrochloride EP Impurity BDoxepin hydrochloride impurity B(EP)Doxepin Impurity 2(Doxepin EP Impurity B)Doxepin Related Compound B USPRS /EP IMP BDoxepin EP Impurity B (Doxepinol)(USP RC B)
Dibenz(b,e)oxepin-11-ol, 11-(3-(dimethylamino)propyl)-6,11-dihydro-Dibenz[b,e]oxepin-11-ol, 11-[3-(dimethylamino)propyl]-6,11-dihydro-DOXEPIN HYDROCHLORIDE IMPURITY B [EP IMPURITY]11(RS)-(3-(DIMETHYLAMINO)PROPYL)-6,11-DIHYDRODIBENZO(B,E)OXEPIN-11-OLDOXEPIN HYDROCHLORIDE IMPURITY B (EP IMPURITY)RefChem:197118(+-)-DOXEPINOLDoxepin EP Impurity B
Database identifiers
- CAS
4504-88-5- PubChem CID
- 20593
- DTXSID
DTXSID70963330- UNII
- 7O29I2R0ZG
- EC Number
- 224-821-0
- Nikkaji
- J42.218E
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Melting point
- 114 · 114 - 118°C
- Boiling point
- 439.2 · 439.2±45.0 °C(Predicted)
- Density
- 1.123 · 1.123±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly)
- form
- Solid
- pka
- 13.58 · 13.58±0.20(Predicted)
- color
- White to Pale Yellow
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C19H23NO2/c1-20(2)13-7-12-19(21)16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,21H,7,12-14H2,1-2H3
- InChIKey
- ZEKLFUWSVQYTOO-UHFFFAOYSA-N
- SMILES
- N(CCCC1(c2c(cccc2)OCc3c1cccc3)O)(C)C
- FDA UNII
- 7 O29I2R0ZG · 7O29I2R0ZG
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 11-[3-(dimethylamino)propyl]-6,11-dihydrodibenz[b,e]oxepin-11-ol (EC: 224-821-0)
Safety data
- wgk
- WGK 3
- hs_code
- 2932996560
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses11-[3-(Dimethylamino)propyl]-6,11-dihydrocibenz[b,e]oxepin-11-ol is an impurity in the synthesis of Doxepin (D550000), used clinically to treat anxiety and depression. Doxepin is an antidepressant.
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Related reactions
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Compound notes
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