tert-butyl 4-(3-bromo-4-formylphenyl)piperazine-1-carboxylate

• ChemBase ID: 38320
• Molecular Formular: C16H21BrN2O3
• Molecular Mass: 369.25354
• Monoisotopic Mass: 368.07355454
• SMILES: C(=O)c1c(cc(cc1)N1CCN(CC1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: O=Cc1ccc(cc1Br)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21BrN2O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)13-5-4-12(11-20)14(17)10-13/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: VGJHZJMXMWWCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-bromo-4-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-bromo-4-formylphenyl)piperazine-1-carboxylate
• Synonyms: 4-(4-Boc-piperazino-1-yl)-2-bromobenzaldehyde

Database IDs

• MDL Number: MFCD12028561
• PubChem SID: 161001627
• PubChem CID: 46737205

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3098083
• LogD (pH = 7.4): 3.3098094
• Log P: 3.3098094
• Molar Refractivity: 90.4439 cm^3
• Polarizability: 33.946922 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false