6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-5-chloropyridine-3-carboxylic acid

• ChemBase ID: 44017
• Molecular Formular: C15H20ClN3O4
• Molecular Mass: 341.79
• Monoisotopic Mass: 341.11423382
• SMILES: C(=O)(N1CCN(c2ncc(C(=O)O)cc2Cl)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(cc1Cl)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H20ClN3O4/c1-15(2,3)23-14(22)19-6-4-18(5-7-19)12-11(16)8-10(9-17-12)13(20)21/h8-9H,4-7H2,1-3H3,(H,20,21)
• InChIKey: ZJDPGWOBUURKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-5-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(tert-butoxycarbonyl)piperazin-1-yl]-5-chloropyridine-3-carboxylic acid
• Synonyms: 6-[4-(tert-Butoxycarbonyl)piperazino]-5-chloronicotinic acid

Database IDs

• CAS Number: 683241-92-1
• MDL Number: MFCD11841002
• PubChem SID: 162048780
• PubChem CID: 11609828

CALCULATED PROPERTIES

• Acid pKa: 3.987635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75738424
• LogD (pH = 7.4): -0.79679185
• Log P: 2.1122096
• Molar Refractivity: 86.4547 cm^3
• Polarizability: 32.67351 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 176 °C; 173-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%