methyl 2-amino-4-bromobenzoate

• ChemBase ID: 88837
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: O=C(c1c(cc(cc1)Br)N)OC
• Canonical SMILES: COC(=O)c1ccc(cc1N)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
• InChIKey: MMSODGJNFCCKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-bromobenzoate
• IUPAC Traditional name: methyl 2-amino-4-bromobenzoate
• Synonyms: 5-Bromo-2-(methoxycarbonyl)aniline; Methyl 4-bromoanthranilate; Methyl 2-amino-4-bromobenzoate

Database IDs

• CAS Number: 135484-83-2
• MDL Number: MFCD07783014
• PubChem SID: 162075735
• PubChem CID: 17871390

CALCULATED PROPERTIES

• Acid pKa: 18.602016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5665183
• LogD (pH = 7.4): 2.566549
• Log P: 2.5665495
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.799967 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%