3-{[(tert-butoxy)carbonyl]amino}-4-fluorobenzoic acid

• ChemBase ID: 271705
• Molecular Formular: C12H14FNO4
• Molecular Mass: 255.2422632
• Monoisotopic Mass: 255.09068615
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1F)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H14FNO4/c1-12(2,3)18-11(17)14-9-6-7(10(15)16)4-5-8(9)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: PEZSGCBQTNYZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-4-fluorobenzoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4-fluorobenzoic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl]amino}-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12730844
• PubChem SID: 164327615
• PubChem CID: 50986466

CALCULATED PROPERTIES

• Acid pKa: 4.07204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2440399
• LogD (pH = 7.4): -0.4318232
• Log P: 2.6844919
• Molar Refractivity: 63.8228 cm^3
• Polarizability: 23.559477 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%