2-{[(tert-butoxy)carbonyl](methyl)amino}-4-chlorobenzoic acid

• ChemBase ID: 800891
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: c1(C(=O)O)c(cc(cc1)Cl)N(C)C(=O)OC(C)(C)C
• Canonical SMILES: CN(c1cc(Cl)ccc1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15(4)10-7-8(14)5-6-9(10)11(16)17/h5-7H,1-4H3,(H,16,17)
• InChIKey: LNTUNTBYAAXKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](methyl)amino}-4-chlorobenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)(methyl)amino]-4-chlorobenzoic acid
• Synonyms: 2-(tert-Butoxycarbonyl-methyl-amino)-4-chloro-benzoic acid

Database IDs

• CAS Number: 886362-06-7

CALCULATED PROPERTIES

• Acid pKa: 3.1701093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7045176
• LogD (pH = 7.4): -0.44066423
• Log P: 3.0099006
• Molar Refractivity: 71.5271 cm^3
• Polarizability: 27.558125 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%