10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene dihydrochloride

• ChemBase ID: 286703
• Molecular Formular: C17H19Cl2N3S
• Molecular Mass: 368.32386
• Monoisotopic Mass: 367.06767398
• SMILES: Cl.Cl.c12ccccc1N=C(N1CCNCC1)c1ccccc1S2
• Canonical SMILES: N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C17H17N3S.2ClH/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;;/h1-8,18H,9-12H2;2*1H
• InChIKey: PZQCQHZDUIIKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene dihydrochloride
• IUPAC Traditional name: 10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene dihydrochloride
• Synonyms: 11-(1-Piperazinyl)-dibenzo[b,f][1,4]thiazepine dihydrochloride

Database IDs

• CAS Number: 111974-74-4
• MDL Number: MFCD08703302
• PubChem SID: 180672234
• PubChem CID: 19842188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18002224
• LogD (pH = 7.4): 1.7266085
• Log P: 3.161972
• Molar Refractivity: 91.4549 cm^3
• Polarizability: 34.093166 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%