4-(piperazin-1-yl)-1H-indole dihydrochloride

• ChemBase ID: 74243
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: [nH]1c2c(c(ccc2)N2CCNCC2)cc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)c1cccc2c1cc[nH]2.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15;;/h1-5,13-14H,6-9H2;2*1H
• InChIKey: FHRAUNYCUBSDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-1H-indole dihydrochloride
• IUPAC Traditional name: 4-(piperazin-1-yl)-1H-indole dihydrochloride
• Synonyms: 4-Piperazinoindole dihydrochloride

Database IDs

• MDL Number: MFCD00829148
• PubChem SID: 162039162
• PubChem CID: 42614438

CALCULATED PROPERTIES

• Acid pKa: 17.640612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3476027
• LogD (pH = 7.4): 0.18615602
• Log P: 1.6441233
• Molar Refractivity: 62.3285 cm^3
• Polarizability: 24.897343 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300-303°C

Safety Information

• Storage Warning: Irritant