8-(2-aminoethoxy)-4-methyl-5,12-dithia-3-azatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene dihydrochloride

• ChemBase ID: 258166
• Molecular Formular: C12H14Cl2N2OS2
• Molecular Mass: 337.28836
• Monoisotopic Mass: 335.99246044
• SMILES: c12nc(sc1cc(c1c2scc1)OCCN)C.Cl.Cl
• Canonical SMILES: NCCOc1cc2sc(nc2c2c1ccs2)C.Cl.Cl
• InChI: InChI=1S/C12H12N2OS2.2ClH/c1-7-14-11-10(17-7)6-9(15-4-3-13)8-2-5-16-12(8)11;;/h2,5-6H,3-4,13H2,1H3;2*1H
• InChIKey: DMTMCDCEMVMXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminoethoxy)-4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaene dihydrochloride
• IUPAC Traditional name: 8-(2-aminoethoxy)-4-methyl-5,12-dithia-3-azatricyclo[7.3.0.0^2,^6]dodeca-1,3,6,8,10-pentaene dihydrochloride
• Synonyms: 2-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy]ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD11505630
• PubChem SID: 164314076
• PubChem CID: 42948509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8038678
• LogD (pH = 7.4): 0.30195847
• Log P: 2.1579063
• Molar Refractivity: 69.3225 cm^3
• Polarizability: 29.445227 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%