4-{[(tert-butoxy)methoxy]methyl}piperazine-2-carboxylic acid

• ChemBase ID: 296457
• Molecular Formular: C11H22N2O4
• Molecular Mass: 246.30338
• Monoisotopic Mass: 246.15795719
• SMILES: CC(C)(C)OCOCN1CCNC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1NCCN(C1)COCOC(C)(C)C
• InChI: InChI=1S/C11H22N2O4/c1-11(2,3)17-8-16-7-13-5-4-12-9(6-13)10(14)15/h9,12H,4-8H2,1-3H3,(H,14,15)
• InChIKey: SKJVPOGEMLNCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)methoxy]methyl}piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxymethoxy)methyl]piperazine-2-carboxylic acid
• Synonyms: 1-tert-Butyl (±)-piperazine-1,3-dicarboxylate; (±)-Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester; (±)-4-Boc-piperazine-2-carboxylic acid hydrate; (+/-)-4-Boc-哌嗪-2-羰酸

Database IDs

• CAS Number: 128019-59-0
• MDL Number: MFCD01076218
• PubChem SID: 180681988
• PubChem CID: 73995099

CALCULATED PROPERTIES

• Acid pKa: 0.9381297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9473703
• LogD (pH = 7.4): -1.9525931
• Log P: -1.9472196
• Molar Refractivity: 62.085 cm^3
• Polarizability: 25.264013 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%