methyl 4-amino-3-bromo-2-hydroxybenzoate

• ChemBase ID: 51832
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(c(c(cc1)N)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1O)Br)N
• InChI: InChI=1S/C8H8BrNO3/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3,11H,10H2,1H3
• InChIKey: CVGFZZXJCUIEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-bromo-2-hydroxybenzoate
• IUPAC Traditional name: methyl 4-amino-3-bromo-2-hydroxybenzoate
• Synonyms: 3-Amino-2-bromo-6-(methoxycarbonyl)phenol; 2-Bromo-3-hydroxy-4-(methoxycarbonyl)aniline; Methyl 4-amino-3-bromo-2-hydroxybenzoate 95+%; Methyl 4-amino-3-bromo-2-hydroxybenzoate

Database IDs

• MDL Number: MFCD16710288
• PubChem SID: 162056595
• PubChem CID: 49757544

CALCULATED PROPERTIES

• Acid pKa: 8.638372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2626348
• LogD (pH = 7.4): 2.2388093
• Log P: 2.262984
• Molar Refractivity: 52.3874 cm^3
• Polarizability: 19.51383 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%