tert-butyl 4-(2-hydroxypropyl)piperazine-1-carboxylate

• ChemBase ID: 116067
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: C(=O)(N1CCN(CC1)CC(O)C)OC(C)(C)C
• Canonical SMILES: CC(CN1CCN(CC1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H24N2O3/c1-10(15)9-13-5-7-14(8-6-13)11(16)17-12(2,3)4/h10,15H,5-9H2,1-4H3
• InChIKey: IZECLTNHJKKPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-hydroxypropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-hydroxypropyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-hydroxypropyl)piperazine-1-carboxylate; 4-(2-HYDROXYPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 745738-05-0
• MDL Number: MFCD06657040
• PubChem SID: 162100752
• PubChem CID: 52984109

CALCULATED PROPERTIES

• Acid pKa: 15.287503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8646336
• LogD (pH = 7.4): 0.5125949
• Log P: 0.6639072
• Molar Refractivity: 66.4497 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.529

Product Information

• Purity: 95+%; 98%