tert-butyl N-(2-amino-4-fluorophenyl)carbamate

• ChemBase ID: 69164
• Molecular Formular: C11H15FN2O2
• Molecular Mass: 226.2474032
• Monoisotopic Mass: 226.11175595
• SMILES: C(=O)(Nc1c(cc(cc1)F)N)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1N)F
• InChI: InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13/h4-6H,13H2,1-3H3,(H,14,15)
• InChIKey: IBKSOWUYKOORFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-amino-4-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-amino-4-fluorophenyl)carbamate
• Synonyms: tert-Butyl (2-aMino-4-fluorophenyl)carbaMate; tert-butyl N-(2-amino-4-fluorophenyl)carbamate; tert-Butyl 2-amino-4-fluorophenylcarbamate

Database IDs

• CAS Number: 579474-47-8
• MDL Number: MFCD09701246
• PubChem SID: 162034893
• PubChem CID: 24688763

CALCULATED PROPERTIES

• Acid pKa: 13.096751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1978295
• LogD (pH = 7.4): 2.1979802
• Log P: 2.197983
• Molar Refractivity: 61.267 cm^3
• Polarizability: 22.278301 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.047

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%