2-amino-5-(tert-butoxy)-4-fluorobenzoic acid

• ChemBase ID: 282661
• Molecular Formular: C11H14FNO3
• Molecular Mass: 227.2321632
• Monoisotopic Mass: 227.09577153
• SMILES: c1(cc(c(cc1N)F)OC(C)(C)C)C(=O)O
• Canonical SMILES: Fc1cc(N)c(cc1OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H14FNO3/c1-11(2,3)16-9-4-6(10(14)15)8(13)5-7(9)12/h4-5H,13H2,1-3H3,(H,14,15)
• InChIKey: FKUPGSCTUWWIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(tert-butoxy)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-5-(tert-butoxy)-4-fluorobenzoic acid
• Synonyms: 2-amino-5-(tert-butoxy)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD16159172
• PubChem SID: 180668192
• PubChem CID: 54595454

CALCULATED PROPERTIES

• Acid pKa: 4.701048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5233108
• LogD (pH = 7.4): -0.23957469
• Log P: 2.4908931
• Molar Refractivity: 58.4998 cm^3
• Polarizability: 21.592052 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.504

Product Information

• Purity: 95%