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

• ChemBase ID: 76202
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-11-9-18(10-12-19)14(15(20)21)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)
• InChIKey: QPEHPIVVAWESTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-phenylacetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](phenyl)acetic acid
• Synonyms: 2-(4-Boc-piperazino)-2-phenylacetic acid; 2-{4-[(tert-Butyl)oxycarbonyl]piperazinyl}-2-phenylacetic acid; 2-Piperazin-1-yl-2-phenylacetic acid, N4-BOC protected; 2-(4-Boc-piperazinyl)-2-phenylacetic acid; 2-(4-叔丁氧基甲酰基哌嗪基)-2-苯乙酸

Database IDs

• CAS Number: 347186-49-6
• MDL Number: MFCD01862496
• PubChem SID: 162041110; 24850016
• PubChem CID: 2762217

CALCULATED PROPERTIES

• Acid pKa: 1.1038423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34561187
• LogD (pH = 7.4): -0.5369147
• Log P: -0.34276405
• Molar Refractivity: 86.1811 cm^3
• Polarizability: 33.810196 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-204 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 28-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C17H24N2O4

DETAILS

Sigma Aldrich - 673056

Packaging
1 g in glass bottle