2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid

• ChemBase ID: 73890
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(c2c(cccc2)C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-7-5-4-6-12(13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
• InChIKey: SSBZXKJSOFJQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acid
• Synonyms: 4-(2-Carboxyphenyl)piperazine, 1-BOC protected 95%; 1-BOC-4-(2-CARBOXYPHENYL)PIPERAZINE

Database IDs

• CAS Number: 444582-90-5
• MDL Number: MFCD04115068
• PubChem SID: 162038809
• PubChem CID: 2756776

CALCULATED PROPERTIES

• Acid pKa: 4.5440936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4833432
• LogD (pH = 7.4): -0.28888223
• Log P: 2.4861374
• Molar Refractivity: 83.4933 cm^3
• Polarizability: 31.577349 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%