tert-butyl 4-[3-cyano-6-(propan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 51037
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(nc(ccc1C#N)C(C)C)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(CC1)C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)15-7-6-14(12-19)16(20-15)21-8-10-22(11-9-21)17(23)24-18(3,4)5/h6-7,13H,8-11H2,1-5H3
• InChIKey: YDXALJQNKBADBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-cyano-6-(propan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-cyano-6-isopropylpyridin-2-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-cyano-6-isopropyl-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(3-cyano-6-isopropyl-2-pyridinyl)-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD14584849
• PubChem SID: 162055800
• PubChem CID: 50853283

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4342368
• LogD (pH = 7.4): 3.4363015
• Log P: 3.436328
• Molar Refractivity: 93.9082 cm^3
• Polarizability: 35.60373 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75 °C; 74-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%