tert-butyl 2-(2,3-dichlorophenyl)piperazine-1-carboxylate

• ChemBase ID: 805533
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: O=C(N1CCNCC1c1cccc(c1Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-8-7-18-9-12(19)10-5-4-6-11(16)13(10)17/h4-6,12,18H,7-9H2,1-3H3
• InChIKey: LYAUWEQYMJJEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2,3-dichlorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2,3-dichlorophenyl)piperazine-1-carboxylate
• Synonyms: 2-(2,3-DICHLORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7842245
• LogD (pH = 7.4): 3.3062103
• Log P: 3.5467157
• Molar Refractivity: 84.3363 cm^3
• Polarizability: 33.40379 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%