2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid

• ChemBase ID: 39472
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15/h4-8H2,1-3H3,(H,14,15)
• InChIKey: WZBHMXRBXXCEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid
• Synonyms: Boc-(4-carboxymethyl)piperazine; tert-Butyl 4-(carboxymethyl)piperazine-1-carboxylate; [1-(tert-Butoxycarbonyl)piperazin-4-yl]acetic acid; 4-Boc-1-Piperazineacetic acid; 2-(4-Boc-piperazino)acetic acid; 2-(4-Boc-1-piperazinyl)acetic acid; [4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid

Database IDs

• CAS Number: 156478-71-6
• MDL Number: MFCD02682402
• PubChem SID: 161002779
• PubChem CID: 2735642

CALCULATED PROPERTIES

• Acid pKa: 1.0374135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2803698
• LogD (pH = 7.4): -2.500357
• Log P: -2.2767432
• Molar Refractivity: 61.8232 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186.5-189.5°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: ≥96.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H20N2O4