tert-butyl 4-[2-(methoxycarbonyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 142935
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-11-9-18(10-12-19)14-8-6-5-7-13(14)15(20)22-4/h5-8H,9-12H2,1-4H3
• InChIKey: JFZGCXORLWXLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• Synonyms: Methyl 2-(Boc-piperazin-1-yl)benzoate; 1-Boc-4-(2-methoxycarbonylphenyl)piperazine; 2-(Boc-哌嗪-1-基)苯甲酸甲酯; 1-Boc-4-(2-甲氧基羰基苯基)哌嗪

Database IDs

• CAS Number: 870703-74-5
• MDL Number: MFCD07369760
• PubChem SID: 24883878; 162237161
• PubChem CID: 16217924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8320298
• LogD (pH = 7.4): 2.8320312
• Log P: 2.8320312
• Molar Refractivity: 88.2624 cm^3
• Polarizability: 33.65819 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.5320(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C17H24N2O4

DETAILS

Sigma Aldrich - 652377

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of melanocortin-4 receptor antagonists1