3-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid

• ChemBase ID: 74088
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(CCN(Cc2cccc(c2)C(=O)O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)15(20)21/h4-6,11H,7-10,12H2,1-3H3,(H,20,21)
• InChIKey: CXJBKOKDFABTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-4-(3-carboxybenzyl)piperazine; tert-Butyl 4-(3-carboxybenzyl)piperazine-1-carboxylate; 3-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid; 3-([4-(TERT-BUTOXYCARBONYL)PIPERAZIN-1-YL]METHYL)BENZOIC ACID

Database IDs

• CAS Number: 500013-38-7
• MDL Number: MFCD04115219
• PubChem SID: 162039007
• PubChem CID: 2795521

CALCULATED PROPERTIES

• Acid pKa: 3.5393822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09413061
• LogD (pH = 7.4): -0.72577554
• Log P: -0.085686274
• Molar Refractivity: 87.6074 cm^3
• Polarizability: 33.78242 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%; 98%