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

• ChemBase ID: 92973
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)OC(C)(C)C)CCN(c2ccc(cc2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(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)14-7-5-13(6-8-14)15(20)22-4/h5-8H,9-12H2,1-4H3
• InChIKey: SMDBCJAJWDCJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[4-(methoxycarbonyl)phenyl]piperazine-1-carboxylate; tert-Butyl 4-[4-(methoxycarbonyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate; Methyl 4-(Boc-piperazin-1-yl)-benzoate; 1-Boc-4-(4-methoxycarbonylphenyl)piperazine; 1-BOC-4-(4-METHOXYCARBONYLPHENYL)PIPERAZINE; 4-(Boc-哌嗪-1-基)-苯甲酸甲酯; 1-Boc-4-(4-甲氧基甲酰苯基)哌嗪

Database IDs

• CAS Number: 158985-36-5
• MDL Number: MFCD06200865
• PubChem SID: 162079671; 24883879
• PubChem CID: 2795513

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8319998
• LogD (pH = 7.4): 2.832031
• Log P: 2.8320312
• Molar Refractivity: 88.2624 cm^3
• Polarizability: 33.656185 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C; 166-170 °C(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-52/53
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319
• GHS Precautionary statements: P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C17H24N2O4

DETAILS

Sigma Aldrich - 652385

Packaging
1, 5 g in glass bottle