1-propylpiperazine

• ChemBase ID: 89492
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(CCNCC1)CCC
• Canonical SMILES: CCCN1CCNCC1
• InChI: InChI=1S/C7H16N2/c1-2-5-9-6-3-8-4-7-9/h8H,2-7H2,1H3
• InChIKey: QLEIDMAURCRVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpiperazine
• IUPAC Traditional name: 1-propylpiperazine
• Synonyms: 1-n-Propylpiperazine; 1-propylpiperazine

Database IDs

• CAS Number: 21867-64-1
• MDL Number: MFCD00044591
• PubChem SID: 162076372
• PubChem CID: 415812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.03253
• LogD (pH = 7.4): -1.7622564
• Log P: 0.5335715
• Molar Refractivity: 40.0161 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 257°C
• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%