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

• ChemBase ID: 101324
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C(=O)(N1CCN(c2cc(C(=O)O)ccn2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(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)12-10-11(13(19)20)4-5-16-12/h4-5,10H,6-9H2,1-3H3,(H,19,20)
• InChIKey: RKTBSIAAAOXTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 654663-42-0
• MDL Number: MFCD09025863
• PubChem SID: 162087555
• PubChem CID: 18525851

CALCULATED PROPERTIES

• Acid pKa: 0.89266187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16536984
• LogD (pH = 7.4): -0.2390247
• Log P: 0.17408273
• Molar Refractivity: 81.6499 cm^3
• Polarizability: 30.717525 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%