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

• ChemBase ID: 114008
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C(=O)(N1CCN(c2cc(C(=O)O)ncc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccnc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-16-12(10-11)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
• InChIKey: GKPMJWWIACFBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12547236
• PubChem SID: 162099007
• PubChem CID: 52416205

CALCULATED PROPERTIES

• Acid pKa: 2.1892424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02561387
• LogD (pH = 7.4): -0.042429645
• Log P: -0.025148207
• Molar Refractivity: 80.9644 cm^3
• Polarizability: 30.718956 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.858

Product Information

• Purity: 95+%