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

• ChemBase ID: 54665
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)14(20)12-6-4-5-7-13(12)17/h4-7H,8-11,17H2,1-3H3
• InChIKey: ADPPEIPGCXTGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminobenzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-aminobenzoyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-aminobenzoyl)piperazine-1-carboxylate; 2-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]carbonyl}aniline; 4-(2-Aminobenzoyl)piperazine, N1-BOC protected 95+%; tert-Butyl 4-[(2-aminophenyl)carbonyl]piperazine-1-carboxylate

Database IDs

• CAS Number: 889125-00-2
• MDL Number: MFCD09953029
• PubChem SID: 162059428
• PubChem CID: 33748009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8389041
• LogD (pH = 7.4): 1.8395685
• Log P: 1.839577
• Molar Refractivity: 85.3807 cm^3
• Polarizability: 32.07105 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%