2-{[(tert-butoxy)carbonyl]amino}-5-iodobenzoic acid

• ChemBase ID: 38781
• Molecular Formular: C12H14INO4
• Molecular Mass: 363.14833
• Monoisotopic Mass: 362.99675593
• SMILES: c1(cc(ccc1NC(=O)OC(C)(C)C)I)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)I
• InChI: InChI=1S/C12H14INO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: NZVOASTYHQSAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-iodobenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-iodobenzoic acid
• Synonyms: Boc-2-amino-5-iodobenzoic acid

Database IDs

• MDL Number: MFCD02682210
• PubChem SID: 161002088
• PubChem CID: 22143134

CALCULATED PROPERTIES

• Acid pKa: 3.0661595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0688162
• LogD (pH = 7.4): 0.004541797
• Log P: 3.4707344
• Molar Refractivity: 76.9689 cm^3
• Polarizability: 29.087507 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false