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

• ChemBase ID: 274915
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: c1(c(c(cc(c1)Br)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Br)cc(c1N)C
• InChI: InChI=1S/C10H12BrNO2/c1-3-14-10(13)8-5-7(11)4-6(2)9(8)12/h4-5H,3,12H2,1-2H3
• InChIKey: HJJPKQZMXXGRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12159932
• PubChem SID: 164330825
• PubChem CID: 54593425

CALCULATED PROPERTIES

• Acid pKa: 19.159607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.436728
• LogD (pH = 7.4): 3.436778
• Log P: 3.4367788
• Molar Refractivity: 60.1963 cm^3
• Polarizability: 22.346071 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.063

Product Information

• Purity: 95%