tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate

• ChemBase ID: 53918
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: N1(CCN(CC1)CC#N)C(=O)OC(C)(C)C
• Canonical SMILES: N#CCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-8-6-13(5-4-12)7-9-14/h5-9H2,1-3H3
• InChIKey: OJUKCGDZZNLDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
• Synonyms: 1-tert-Butyloxycarbonylpiperazine-4-acetonitrile; 4-Cyanomethyl-piperazine-1-carboxylic acid tert-butyl ester; tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 77290-31-4
• MDL Number: MFCD06795916
• PubChem SID: 162058681
• PubChem CID: 21936030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47120252
• LogD (pH = 7.4): 0.47333902
• Log P: 0.47336635
• Molar Refractivity: 60.8025 cm^3
• Polarizability: 23.55764 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Partition Coefficient: 0.249
• Hydrophobicity(logP): 1.569

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%