2-{[(tert-butoxy)carbonyl](methyl)amino}benzoic acid

• ChemBase ID: 796168
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1(C(=O)O)c(cccc1)N(C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccccc1C(=O)O)C)OC(C)(C)C
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14(4)10-8-6-5-7-9(10)11(15)16/h5-8H,1-4H3,(H,15,16)
• InChIKey: UXLICAHPTWWCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](methyl)amino}benzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)(methyl)amino]benzoic acid
• Synonyms: 2-((tert-Butoxycarbonyl)(Methyl)aMino)benzoic acid

Database IDs

• CAS Number: 141871-02-5

CALCULATED PROPERTIES

• Acid pKa: 3.1706362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10093188
• LogD (pH = 7.4): -1.0446274
• Log P: 2.405856
• Molar Refractivity: 66.7223 cm^3
• Polarizability: 25.625994 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%