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

• ChemBase ID: 294654
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: O=C(O)c1ccc(NNC(=O)OC(C)(C)C)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-13-9-6-4-8(5-7-9)10(15)16/h4-7,13H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: FRMCTSPNGUPJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96736-00-4
• MDL Number: MFCD06656437
• PubChem SID: 180680185
• PubChem CID: 2755984

CALCULATED PROPERTIES

• Acid pKa: 4.6339755
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4822347
• LogD (pH = 7.4): -0.29494134
• Log P: 2.4027483
• Molar Refractivity: 66.8319 cm^3
• Polarizability: 24.962961 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%