methyl 5-amino-2-bromobenzoate

• ChemBase ID: 246271
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(C(=O)OC)c(ccc(c1)N)Br
• Canonical SMILES: COC(=O)c1cc(N)ccc1Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
• InChIKey: OFDWPQOLEQDJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00085568
• PubChem SID: 164302181
• PubChem CID: 245495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.916237
• LogD (pH = 7.4): 1.9165455
• Log P: 1.9165494
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.801546 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%