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

• ChemBase ID: 67523
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: [nH]1ccc2c(cccc12)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2
• InChIKey: YZKSXUIOKWQABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-1H-indole
• IUPAC Traditional name: 4-(piperazin-1-yl)-1H-indole
• Synonyms: 4-(1-Piperazinyl)-1H-indole; 4-(Piperazino)indole; 1-(4-Indolyl)piperazine

Database IDs

• CAS Number: 84807-09-0
• MDL Number: MFCD00831776
• PubChem SID: 162033258
• PubChem CID: 594590

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

• Solubility: Water
• Apperance: Dark Grey Solid
• Melting Point: 232-237°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%