ethyl N-(2-amino-4-bromophenyl)carbamate

• ChemBase ID: 245132
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: C(=O)(Nc1c(cc(cc1)Br)N)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1N)Br
• InChI: InChI=1S/C9H11BrN2O2/c1-2-14-9(13)12-8-4-3-6(10)5-7(8)11/h3-5H,2,11H2,1H3,(H,12,13)
• InChIKey: MXGVUXGQZUAWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-amino-4-bromophenyl)carbamate
• IUPAC Traditional name: ethyl N-(2-amino-4-bromophenyl)carbamate
• Synonyms: ethyl N-(2-amino-4-bromophenyl)carbamate

Database IDs

• MDL Number: MFCD11198901
• PubChem SID: 164301042
• PubChem CID: 29008447

CALCULATED PROPERTIES

• Acid pKa: 12.982408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.126564
• LogD (pH = 7.4): 2.1268768
• Log P: 2.1268818
• Molar Refractivity: 59.6164 cm^3
• Polarizability: 21.789228 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%