[3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl]dimethylamine hydrochloride

• ChemBase ID: 172620
• Molecular Formular: C21H26ClN
• Molecular Mass: 327.89084
• Monoisotopic Mass: 327.17537752
• SMILES: c1ccc2c(c1)/C(=C/CCN(C)C)/c1c(C2(C)C)cccc1.Cl
• Canonical SMILES: CN(CC/C=C/1\c2ccccc2C(c2c1cccc2)(C)C)C.Cl
• InChI: InChI=1S/C21H25N.ClH/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21;/h5-8,10-14H,9,15H2,1-4H3;1H
• InChIKey: RADLXCPDUXFGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(10,10-dimethyl-9,10-dihydroanthracen-9-ylidene)propyl]dimethylamine hydrochloride
• IUPAC Traditional name: melitracen hydrochloride
• Synonyms: 3-(10,10-Dimethyl-9(10H)-anthracenylidene)-N,N-dimethyl-1-propanamine Hydrochloride; 9-(3-Dimethylaminopropylidene)-10,10-dimethyl-9,10-dihydroanthracene Hydrochloride; Adaptol; Melixeran; Melitracene; Thymeol; Trausabun; U-24973A; Melitracen Hydrochloride

Database IDs

• CAS Number: 10563-70-9
• PubChem SID: 164228530
• PubChem CID: 25381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.520299
• LogD (pH = 7.4): 2.6197355
• Log P: 4.9520326
• Molar Refractivity: 116.4243 cm^3
• Polarizability: 37.178997 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 245-248°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M215500

Antidepressant.

REFERENCES

• Kent, J., et al.: Lancet, 355, 911 (2000)
• Pacher, P., et al.: Curr. Med. Chem., 8, 89 (2000)
• Titier, K., et al.: Ther. Drug Monit., 25, 581 (2000)
• Eap, C., et al.: Ther. Drug Monit., 26, 152 (2000)