tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 42830
• Molecular Formular: C15H22FN3O2
• Molecular Mass: 295.3524832
• Monoisotopic Mass: 295.16960518
• SMILES: C(=O)(N1CCN(c2c(cc(cc2)N)F)CC1)OC(C)(C)C
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9,17H2,1-3H3
• InChIKey: IULXQAJBODFBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
• Synonyms: 4-(4-Boc-piperazin-1-yl)-3-fluoroaniline; tert-Butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate; 4-(4-Amino-2-fluorophenyl)piperazine, N1-BOC protected; tert-Butyl 4-(4-amino-2-fluorophenyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(4-aMino-2-fluorophenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1000053-23-5; 154590-35-9
• MDL Number: MFCD08443960
• PubChem SID: 162047593
• PubChem CID: 16203630

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.069084
• LogD (pH = 7.4): 2.141326
• Log P: 2.1423304
• Molar Refractivity: 81.1539 cm^3
• Polarizability: 30.0564 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 113 °C; 110-113°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%