tert-butyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 276816
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)OC(C)(C)C
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-9-7-16(8-10-17)12-5-4-6-13(18)11-12/h4-6,11,18H,7-10H2,1-3H3
• InChIKey: MIQHJGPQPMQVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-hydroxyphenyl)piperazine-1-carboxylate; 1-(3-HYDROXY-PHENYL)-PIPERAZINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 198627-86-0
• MDL Number: MFCD04115061
• PubChem SID: 164332726
• PubChem CID: 18669061

CALCULATED PROPERTIES

• Acid pKa: 9.769021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5246067
• LogD (pH = 7.4): 2.5231419
• Log P: 2.5249891
• Molar Refractivity: 78.218 cm^3
• Polarizability: 29.827868 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%; 98%