tert-butyl N-[2-(piperazin-1-yl)ethyl]carbamate

• ChemBase ID: 16892
• Molecular Formular: C11H23N3O2
• Molecular Mass: 229.31922
• Monoisotopic Mass: 229.17902699
• SMILES: N1(CCNC(=O)OC(C)(C)C)CCNCC1
• Canonical SMILES: O=C(OC(C)(C)C)NCCN1CCNCC1
• InChI: InChI=1S/C11H23N3O2/c1-11(2,3)16-10(15)13-6-9-14-7-4-12-5-8-14/h12H,4-9H2,1-3H3,(H,13,15)
• InChIKey: VPOIPCJBJNWHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(piperazin-1-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(piperazin-1-yl)ethyl]carbamate
• Synonyms: 1-(2-N-Boc-Aminoethyl)piperazine; (2-Piperazin-1-yl-ethyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 140447-78-5
• MDL Number: MFCD02683050
• PubChem SID: 160980199
• PubChem CID: 1514401

CALCULATED PROPERTIES

• Acid pKa: 15.417283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7813609
• LogD (pH = 7.4): -1.4644253
• Log P: 0.34935468
• Molar Refractivity: 63.5663 cm^3
• Polarizability: 25.220654 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%