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

• ChemBase ID: 277043
• Molecular Formular: C11H15FN2O2
• Molecular Mass: 226.2474032
• Monoisotopic Mass: 226.11175595
• SMILES: c1(cc(c(cc1N)F)NC(C)(C)C)C(=O)O
• Canonical SMILES: Fc1cc(N)c(cc1NC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H15FN2O2/c1-11(2,3)14-9-4-6(10(15)16)8(13)5-7(9)12/h4-5,14H,13H2,1-3H3,(H,15,16)
• InChIKey: UMNMXJZHBFJIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16159096
• PubChem SID: 164332953
• PubChem CID: 54594465

CALCULATED PROPERTIES

• Acid pKa: 4.4845347
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.48447
• LogD (pH = 7.4): 0.25448543
• Log P: 1.4818814
• Molar Refractivity: 62.2304 cm^3
• Polarizability: 22.02786 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%