ethyl 2-amino-6-bromobenzoate

• ChemBase ID: 292769
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: CCOC(=O)c1c(N)cccc1Br
• Canonical SMILES: CCOC(=O)c1c(N)cccc1Br
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2,11H2,1H3
• InChIKey: RNWLZUKQXXYCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-bromobenzoate
• IUPAC Traditional name: ethyl 2-amino-6-bromobenzoate
• Synonyms: Ethyl 2-amino-6-bromobenzoate

Database IDs

• CAS Number: 153500-75-5
• PubChem SID: 180678300
• PubChem CID: 21807237

CALCULATED PROPERTIES

• Acid pKa: 18.751703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9233127
• LogD (pH = 7.4): 2.9233568
• Log P: 2.9233575
• Molar Refractivity: 55.1551 cm^3
• Polarizability: 20.608553 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%