1-{[2-(thiophen-2-yl)cyclopropyl]methyl}piperazine dihydrochloride

• ChemBase ID: 275033
• Molecular Formular: C12H20Cl2N2S
• Molecular Mass: 295.2716
• Monoisotopic Mass: 294.07242501
• SMILES: C1(C(C1)c1sccc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)CC1CC1c1cccs1.Cl.Cl
• InChI: InChI=1S/C12H18N2S.2ClH/c1-2-12(15-7-1)11-8-10(11)9-14-5-3-13-4-6-14;;/h1-2,7,10-11,13H,3-6,8-9H2;2*1H
• InChIKey: VLJXOVYRIGMYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(thiophen-2-yl)cyclopropyl]methyl}piperazine dihydrochloride
• IUPAC Traditional name: 1-{[2-(thiophen-2-yl)cyclopropyl]methyl}piperazine dihydrochloride
• Synonyms: 1-{[2-(thiophen-2-yl)cyclopropyl]methyl}piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18917282
• PubChem SID: 164330943
• PubChem CID: 54593490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5250546
• LogD (pH = 7.4): -0.17030059
• Log P: 1.7685229
• Molar Refractivity: 64.296 cm^3
• Polarizability: 25.224749 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%