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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 1229-29-4
• EC Number: 214-966-8
• PubChem SID: 162090852
• PubChem CID: 5281088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40824065
• LogD (pH = 7.4): 1.5076776
• Log P: 3.8399742
• Molar Refractivity: 98.2448 cm^3
• Polarizability: 34.1806 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-189°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: HQ4375000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02151016

Hydrochloride
White crystalline powder