ethyl 2-amino-3-bromo-5-methylbenzoate

• ChemBase ID: 276751
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: c1(c(c(cc(c1)C)Br)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C)cc(c1N)Br
• InChI: InChI=1S/C10H12BrNO2/c1-3-14-10(13)7-4-6(2)5-8(11)9(7)12/h4-5H,3,12H2,1-2H3
• InChIKey: JWLQBNSDENZEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-bromo-5-methylbenzoate
• IUPAC Traditional name: ethyl 2-amino-3-bromo-5-methylbenzoate
• Synonyms: ethyl 2-amino-3-bromo-5-methylbenzoate

Database IDs

• MDL Number: MFCD12159905
• PubChem SID: 164332661
• PubChem CID: 54594338

CALCULATED PROPERTIES

• Acid pKa: 17.67449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4367332
• LogD (pH = 7.4): 3.4367783
• Log P: 3.4367788
• Molar Refractivity: 60.1963 cm^3
• Polarizability: 22.349924 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 4.113

Product Information

• Purity: 95%