tert-butyl 5-amino-2-hydroxybenzoate

• ChemBase ID: 237578
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(C(=O)OC(C)(C)C)c(ccc(c1)N)O
• Canonical SMILES: O=C(c1cc(N)ccc1O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)8-6-7(12)4-5-9(8)13/h4-6,13H,12H2,1-3H3
• InChIKey: LLDXDSXJOWWPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-2-hydroxybenzoate
• IUPAC Traditional name: tert-butyl 5-amino-2-hydroxybenzoate
• Synonyms: tert-butyl 5-amino-2-hydroxybenzoate

Database IDs

• MDL Number: MFCD12766677
• PubChem SID: 164293488
• PubChem CID: 10013313

CALCULATED PROPERTIES

• Acid pKa: 10.566836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5318196
• LogD (pH = 7.4): 2.5476847
• Log P: 2.548191
• Molar Refractivity: 58.5702 cm^3
• Polarizability: 22.029129 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.498

Product Information

• Purity: 95%