hydrogen 1-(3-chlorophenyl)piperazine chloride

• ChemBase ID: 286699
• Molecular Formular: C10H13Cl2N2-
• Molecular Mass: 232.12962
• Monoisotopic Mass: 231.04557879
• SMILES: c1c(Cl)cccc1N1CCNCC1.[Cl-]
• Canonical SMILES: Clc1cccc(c1)N1CCNCC1.[Cl-]
• InChI: InChI=1S/C10H13ClN2.ClH/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;/h1-3,8,12H,4-7H2;1H/p-1
• InChIKey: MHXPYWFZULXYHT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 1-(3-chlorophenyl)piperazine chloride
• IUPAC Traditional name: hydrogen m-chlorophenylpiperazine chloride
• Synonyms: 1-(3-Chlorophenyl)piperazine hydrochloride

Database IDs

• CAS Number: 13078-15-4
• MDL Number: MFCD00039032
• PubChem SID: 180672230
• PubChem CID: 67765190

CALCULATED PROPERTIES

• H Acceptors: 2
• LogD (pH = 5.5): -0.8511092
• LogD (pH = 7.4): 0.6721104
• Log P: 2.149406
• Molar Refractivity: 56.0468 cm^3
• Polarizability: 21.49175 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Donor: 1

PROPERTIES

Product Information

• Purity: 97%