6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 43297
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C(=O)(N1CCN(c2ncc(C(=O)O)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cn1)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)12-5-4-11(10-16-12)13(19)20/h4-5,10H,6-9H2,1-3H3,(H,19,20)
• InChIKey: PWYGTZUOLAGDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(tert-butoxycarbonyl)piperazino]nicotinic acid; 6-[4-(tert-butoxycarbonyl)piperazin-1-yl]nicotinic acid; 6-[4-(tert-Butoxycarbonyl)piperazino]-nicotinic acid; 6-[4-(tert-Butoxycarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid; 6-[4-(tert-Butoxycarbonyl)piperazin-1-yl]nicotinic acid 97%

Database IDs

• CAS Number: 201809-22-5
• MDL Number: MFCD06245543
• PubChem SID: 162048060
• PubChem CID: 2771823

CALCULATED PROPERTIES

• Acid pKa: 1.9779917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14716445
• LogD (pH = 7.4): -0.82526183
• Log P: 0.20420592
• Molar Refractivity: 81.6499 cm^3
• Polarizability: 30.716642 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 229 °C; 228-229°C; 298-300°C

Safety Information

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

Product Information

• Purity: >95%; 97%