2-amino-4,6-di-tert-butylphenol

• ChemBase ID: 260999
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(c(cc(c1)C(C)(C)C)N)O)C(C)(C)C
• Canonical SMILES: Nc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H23NO/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,16H,15H2,1-6H3
• InChIKey: IVVMNEWWVJXCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,6-di-tert-butylphenol
• IUPAC Traditional name: 2-amino-4,6-di-tert-butylphenol
• Synonyms: 2-amino-4,6-di-tert-butylphenol

Database IDs

• MDL Number: MFCD00173890
• PubChem SID: 164316909
• PubChem CID: 324555

CALCULATED PROPERTIES

• Acid pKa: 11.211671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.836573
• LogD (pH = 7.4): 3.9294546
• Log P: 3.9308672
• Molar Refractivity: 70.0711 cm^3
• Polarizability: 26.666239 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 4.17

Product Information

• Purity: 95%