2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 51773
• Molecular Formular: C15H20N4O6
• Molecular Mass: 352.3425
• Monoisotopic Mass: 352.13828438
• SMILES: c1(c(ncc([N+](=O)[O-])c1)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(cc1C(=O)O)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)18-6-4-17(5-7-18)12-11(13(20)21)8-10(9-16-12)19(23)24/h8-9H,4-7H2,1-3H3,(H,20,21)
• InChIKey: BXPDSSDKTZYQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-[4-(tert-Butoxycarbonyl)piperazino]-5-nitronicotinic acid; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-nitropyridine-3-carboxylic acid; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-nitronicotinic acid 95+%

Database IDs

• MDL Number: MFCD16622803
• PubChem SID: 162056536
• PubChem CID: 49757455

CALCULATED PROPERTIES

• Acid pKa: 4.1101775
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.39823675
• LogD (pH = 7.4): -1.2900138
• Log P: 1.8029066
• Molar Refractivity: 88.9746 cm^3
• Polarizability: 32.729614 Å^3
• Polar Surface Area: 128.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 (dec) °C; 191-193(dec.)°C

Safety Information

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

Product Information

• Purity: >95%