methyl 2-amino-6-bromobenzoate

• ChemBase ID: 288963
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(OC)c1c(Br)cccc1N
• Canonical SMILES: COC(=O)c1c(N)cccc1Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,10H2,1H3
• InChIKey: REOMFJKQWUJOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-bromobenzoate
• IUPAC Traditional name: methyl 2-amino-6-bromobenzoate
• Synonyms: Methyl 2-amino-6-bromobenzoate

Database IDs

• CAS Number: 135484-78-5
• PubChem SID: 180674494
• PubChem CID: 18929849

CALCULATED PROPERTIES

• Acid pKa: 18.757416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.566509
• LogD (pH = 7.4): 2.5665488
• Log P: 2.5665495
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.80289 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%