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

• ChemBase ID: 51487
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: C(=O)(N1CCN(c2c(cc(cc2)Cl)C=O)CC1)OC(C)(C)C
• Canonical SMILES: O=Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)14-5-4-13(17)10-12(14)11-20/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: QYUKBCDPNJYYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-chloro-2-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-chloro-2-formylphenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-chloro-2-formylphenyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 869478-16-0
• MDL Number: MFCD16622782
• PubChem SID: 162056250
• PubChem CID: 11529912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.145097
• LogD (pH = 7.4): 3.1451013
• Log P: 3.1451013
• Molar Refractivity: 87.6259 cm^3
• Polarizability: 33.006275 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%