tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate

• ChemBase ID: 801093
• Molecular Formular: C12H25N3O3
• Molecular Mass: 259.3452
• Monoisotopic Mass: 259.18959168
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CC(CN)O
• Canonical SMILES: NCC(CN1CCN(CC1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-6-4-14(5-7-15)9-10(16)8-13/h10,16H,4-9,13H2,1-3H3
• InChIKey: DNMYILASPHUVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-amino-2-hydroxypropyl)piperazine-1-carboxylate
• Synonyms: 4-(3-Amino-2-hydroxy-propyl)-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 811841-98-2

CALCULATED PROPERTIES

• Acid pKa: 14.533102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0555534
• LogD (pH = 7.4): -2.6072557
• Log P: -0.4898846
• Molar Refractivity: 69.6509 cm^3
• Polarizability: 27.699272 Å^3
• Polar Surface Area: 79.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%