tert-butyl 4-(3-cyanopyridin-2-yl)piperazine-1-carboxylate

• ChemBase ID: 270550
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: C(=O)(N1CCN(c2c(C#N)cccn2)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-9-7-18(8-10-19)13-12(11-16)5-4-6-17-13/h4-6H,7-10H2,1-3H3
• InChIKey: NLEQQMQLJYJBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-cyanopyridin-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-cyanopyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-cyanopyridin-2-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD09607537
• PubChem SID: 164326460
• PubChem CID: 22061422

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0605578
• LogD (pH = 7.4): 2.0614245
• Log P: 2.0614357
• Molar Refractivity: 80.1153 cm^3
• Polarizability: 30.169207 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%