ethyl 2-amino-5-bromobenzoate

• ChemBase ID: 266089
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1(C(=O)OCC)c(ccc(c1)Br)N
• Canonical SMILES: CCOC(=O)c1cc(Br)ccc1N
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2,11H2,1H3
• InChIKey: PKWFESSNWKEZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-bromobenzoate
• IUPAC Traditional name: ethyl 2-amino-5-bromobenzoate
• Synonyms: ethyl 2-amino-5-bromobenzoate

Database IDs

• CAS Number: 63243-76-5
• MDL Number: MFCD03428545
• PubChem SID: 164321999
• PubChem CID: 1515283

CALCULATED PROPERTIES

• Acid pKa: 19.116758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.923295
• LogD (pH = 7.4): 2.9233565
• Log P: 2.9233575
• Molar Refractivity: 55.1551 cm^3
• Polarizability: 20.60556 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%; 97%