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

• ChemBase ID: 43533
• Molecular Formular: C11H23N3O2
• Molecular Mass: 229.31922
• Monoisotopic Mass: 229.17902699
• SMILES: C(=O)(N1CCN(CC1)CCN)OC(C)(C)C
• Canonical SMILES: NCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h4-9,12H2,1-3H3
• InChIKey: QSYTWBKZNNEKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-aminoethyl)tetrahydro-1(2H)-pyrazinecarboxylate; 4-(2-Aminoethyl)-1-(tert-butoxycarbonyl)piperazine; tert-Butyl 4-(2-aminoethyl)piperazine-1-carboxylate; 4-(2-Aminoethyl)piperazine, N1-BOC protected 95%; tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate; 4-(2-Amino-ethyl)-piperazine-1-carboxylic acid tert-butyl ester; 1-Boc-4-(2-Aminoethyl)piperazine

Database IDs

• CAS Number: 192130-34-0
• MDL Number: MFCD02683049
• PubChem SID: 162048296
• PubChem CID: 1514400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9048634
• LogD (pH = 7.4): -1.8006744
• Log P: 0.14045036
• Molar Refractivity: 63.6884 cm^3
• Polarizability: 25.220654 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C; Oil
• Partition Coefficient: -0.155
• Hydrophobicity(logP): 1.562

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%