tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate

• ChemBase ID: 54666
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: C(=O)(N1CCN(c2c(C#N)cc(C=O)cc2)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1cc(C=O)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21N3O3/c1-17(2,3)23-16(22)20-8-6-19(7-9-20)15-5-4-13(12-21)10-14(15)11-18/h4-5,10,12H,6-9H2,1-3H3
• InChIKey: HKLMFMWWXKLTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate; tert-Butyl 4-(2-cyano-4-formylphenyl)piperazine-1-carboxylate; 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-3-cyanobenzaldehyde; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-5-formylbenzonitrile; 4-(2-Cyano-4-formylphenyl)piperazine, N1-BOC protected 95+%

Database IDs

• MDL Number: MFCD18651777
• PubChem SID: 162059429
• PubChem CID: 53396406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3971527
• LogD (pH = 7.4): 2.397153
• Log P: 2.397153
• Molar Refractivity: 88.5427 cm^3
• Polarizability: 32.95934 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%