butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 294368
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: Nc1cccnc1N1CCN(CC1)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)N1CCN(CC1)c1ncccc1N
• InChI: InChI=1S/C14H22N4O2/c1-2-3-11-20-14(19)18-9-7-17(8-10-18)13-12(15)5-4-6-16-13/h4-6H,2-3,7-11,15H2,1H3
• InChIKey: ZUDVNFLWUOLCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(3-Aminopyridin-2-yl)piperazine

Database IDs

• CAS Number: 111669-25-1
• MDL Number: MFCD03407996
• PubChem SID: 180679899
• PubChem CID: 52987737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4482526
• LogD (pH = 7.4): 1.5118418
• Log P: 1.6463529
• Molar Refractivity: 79.1621 cm^3
• Polarizability: 29.473837 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%