tert-butyl 4-(5-amino-2-methoxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 796020
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1c(ccc(c1)N)OC
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C16H25N3O3/c1-16(2,3)22-15(20)19-9-7-18(8-10-19)13-11-12(17)5-6-14(13)21-4/h5-6,11H,7-10,17H2,1-4H3
• InChIKey: FYFXFHWPEFYDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-amino-2-methoxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-amino-2-methoxyphenyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(5-amino-2-methoxyphenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 148546-91-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5815752
• LogD (pH = 7.4): 1.8374692
• Log P: 1.8419572
• Molar Refractivity: 87.4007 cm^3
• Polarizability: 32.885944 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%