tert-butyl 2-(piperazin-1-yl)acetate

• ChemBase ID: 40278
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(OC(C)(C)C)CN1CCNCC1
• Canonical SMILES: O=C(OC(C)(C)C)CN1CCNCC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)8-12-6-4-11-5-7-12/h11H,4-8H2,1-3H3
• InChIKey: JOJBGPBSHQZRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(piperazin-1-yl)acetate
• IUPAC Traditional name: tert-butyl 2-(piperazin-1-yl)acetate
• Synonyms: tert-Butyl 2-piperazinoacetate; tert-Butyl (piperazin-1-yl)acetate

Database IDs

• CAS Number: 112257-22-4; 827614-56-2
• MDL Number: MFCD06659535
• PubChem SID: 162045041
• PubChem CID: 2757326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.784232
• LogD (pH = 7.4): -1.4715397
• Log P: 0.33207813
• Molar Refractivity: 55.4028 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76 °C @ 0.2mBar; 76°C/0.15mm; 76°C/0.2mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%