tert-butyl 4-(2-amino-3-methylbenzoyl)piperazine-1-carboxylate

• ChemBase ID: 71080
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cccc(c1N)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccc(c1N)C)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O3/c1-12-6-5-7-13(14(12)18)15(21)19-8-10-20(11-9-19)16(22)23-17(2,3)4/h5-7H,8-11,18H2,1-4H3
• InChIKey: JCPPMIIBBRGUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-amino-3-methylbenzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-amino-3-methylbenzoyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[(2-amino-3-methylphenyl)-carbonyl]piperazine-1-carboxylate; tert-butyl 4-[(2-amino-3-methylphenyl)carbonyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD22373670
• PubChem SID: 162036786
• PubChem CID: 66545137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3524985
• LogD (pH = 7.4): 2.352992
• Log P: 2.3529985
• Molar Refractivity: 90.4219 cm^3
• Polarizability: 33.831577 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%