ethyl 4-amino-3-bromo-5-cyano-2-hydroxybenzoate

• ChemBase ID: 85061
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: N#Cc1c(c(c(c(c1)C(=O)OCC)O)Br)N
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(c(c1O)Br)N
• InChI: InChI=1S/C10H9BrN2O3/c1-2-16-10(15)6-3-5(4-12)8(13)7(11)9(6)14/h3,14H,2,13H2,1H3
• InChIKey: NANCNLMFQRZPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-bromo-5-cyano-2-hydroxybenzoate
• IUPAC Traditional name: ethyl 4-amino-3-bromo-5-cyano-2-hydroxybenzoate
• Synonyms: ethyl 4-amino-3-bromo-5-cyano-2-hydroxybenzoate

Database IDs

• MDL Number: MFCD00275627
• PubChem SID: 162072177
• PubChem CID: 2786682

CALCULATED PROPERTIES

• Acid pKa: 6.962177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4612951
• LogD (pH = 7.4): 1.9138224
• Log P: 2.4758883
• Molar Refractivity: 62.8576 cm^3
• Polarizability: 23.184933 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true