tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate

• ChemBase ID: 143900
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(s1)C=O
• Canonical SMILES: O=Cc1ccc(s1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)16-8-6-15(7-9-16)12-5-4-11(10-17)20-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: OHGKLOGHIWWLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(5-formyl-2-thienyl)piperazine-1-carboxylate; tert-butyl 4-(5-formyl-2-thienyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 623588-30-7
• MDL Number: MFCD09055398
• PubChem SID: 162238117
• PubChem CID: 28065298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.619934
• LogD (pH = 7.4): 2.619934
• Log P: 2.619934
• Molar Refractivity: 78.8709 cm^3
• Polarizability: 29.829597 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H20N2O3S

DETAILS

Sigma Aldrich - CBR00547

Other Notes
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