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

• ChemBase ID: 66272
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(CCN(CC1)c1ccc(cc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc(cc1)N1CCN(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)14-6-4-13(12-19)5-7-14/h4-7,12H,8-11H2,1-3H3
• InChIKey: KHORERZDMJTBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate
• Synonyms: 4-(4-tert-Butoxycarbonyl)piperazinebenzaldehyde; 4-Piperazin-1-ylbenzaldehyde, N4-BOC protected; tert-butyl 4-(4-formylphenyl)tetrahydro-1(2H)-pyrazinecarboxylate; 1-Boc-4-(4-formylphenyl)piperazine; 1-Boc-4-(4-Formylphenyl)piperazine; 4-(N-Boc-哌嗪-1-基)苯甲醛; 4-(4′-甲酰苯基)哌嗪-1-羧酸叔丁酯; 1-Boc-4-(4-甲酰苯基)哌嗪

Database IDs

• CAS Number: 197638-83-8
• MDL Number: MFCD05864663
• PubChem SID: 24883829; 162032011
• PubChem CID: 2795509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5409436
• LogD (pH = 7.4): 2.5410552
• Log P: 2.5410566
• Molar Refractivity: 82.8211 cm^3
• Polarizability: 31.115038 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C; 118-121 °C(lit.)

Safety Information

• Storage Warning: Harmful; 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%

DETAILS

Sigma Aldrich - 651427

包装
1, 5 g in glass bottle