4-({[(tert-butoxy)carbonyl]amino}methanimidoyl)benzoic acid

• ChemBase ID: 800402
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1(C(=O)O)ccc(cc1)C(=N)NC(=O)OC(C)(C)C
• Canonical SMILES: N=C(c1ccc(cc1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O4/c1-13(2,3)19-12(18)15-10(14)8-4-6-9(7-5-8)11(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18)
• InChIKey: CBLWJKHTKYGZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(tert-butoxy)carbonyl]amino}methanimidoyl)benzoic acid
• IUPAC Traditional name: 4-{[(tert-butoxycarbonyl)amino]methanimidoyl}benzoic acid
• Synonyms: 4-(N-(tert-butoxycarbonyl)carbamimidoyl)benzoic acid

CALCULATED PROPERTIES

• Acid pKa: 3.9302895
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.57802963
• LogD (pH = 7.4): -1.0431505
• Log P: 2.1559896
• Molar Refractivity: 79.8597 cm^3
• Polarizability: 26.371777 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%