tert-butyl 3-propylpiperazine-1-carboxylate

• ChemBase ID: 249177
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N1CC(NCC1)CCC)OC(C)(C)C
• Canonical SMILES: CCCC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-5-6-10-9-14(8-7-13-10)11(15)16-12(2,3)4/h10,13H,5-9H2,1-4H3
• InChIKey: UTQYTJHYWCCQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-propylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-propylpiperazine-1-carboxylate
• Synonyms: tert-butyl 3-propylpiperazine-1-carboxylate; 1-Boc-3-Propylpiperazine

Database IDs

• CAS Number: 502649-27-6
• MDL Number: MFCD08273956
• PubChem SID: 164305087
• PubChem CID: 24820355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5168818
• LogD (pH = 7.4): 1.2169827
• Log P: 1.9380523
• Molar Refractivity: 63.9877 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.142

Product Information

• Purity: 95%; 95+%