tert-butyl 4-(2-formylphenyl)piperazine-1-carboxylate

• ChemBase ID: 66273
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(CCN(CC1)c1c(cccc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h4-7,12H,8-11H2,1-3H3
• InChIKey: FGJACYJASSSXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-formylphenyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-formylphenyl)piperazine-1-carboxylate; 1-Boc-4-(2-Formylphenyl)piperazine; 4-(2-Formylphenyl)piperazine-1-carboxylic acid tert-butyl ester; 4-(2-Formylphenyl)piperazine, N1-BOC protected 95%; 1-tert-Butoxycarbonyl-4-(2-formylphenyl)piperazine; 2-(N-Boc-piperazin-1-yl)benzaldehyde; tert-Butyl 4-(2-formylphenyl)-1-piperazinecarboxylate; 1-Boc-4-(2-formylphenyl)piperazine; 1-叔丁氧羰基-4-(2-甲酰苯基)哌嗪; 2-(N-Boc-哌嗪-1-基)苯甲醛; 4-(2-甲酰苯基)-1-哌嗪羧酸叔丁酯; 1-Boc-4-(2-甲酰苯基)哌嗪

Database IDs

• CAS Number: 174855-57-3
• MDL Number: MFCD05864664
• PubChem SID: 24883835; 162032012
• PubChem CID: 6490990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5410373
• LogD (pH = 7.4): 2.5410564
• Log P: 2.5410566
• Molar Refractivity: 82.8211 cm^3
• Polarizability: 31.116793 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C16H22N2O3

DETAILS

Sigma Aldrich - 651516

Packaging
1, 5 g in glass bottle