methyl 3-amino-5-bromo-2-hydroxybenzoate

• ChemBase ID: 50721
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(c(cc(c1)Br)N)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1O)N
• InChI: InChI=1S/C8H8BrNO3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,10H2,1H3
• InChIKey: OLJRJOTYBRIVQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromo-2-hydroxybenzoate
• IUPAC Traditional name: methyl 3-amino-5-bromo-2-hydroxybenzoate
• Synonyms: Methyl 3-amino-5-bromo-2-hydroxybenzenecarboxylate; 2-Amino-4-bromo-6-(methoxycarbonyl)phenol; 5-Bromo-2-hydroxy-3-(methoxycarbonyl)aniline; Methyl 3-amino-5-bromo-2-hydroxybenzoate 95+%

Database IDs

• CAS Number: 141761-82-2
• MDL Number: MFCD14560549
• PubChem SID: 162055484
• PubChem CID: 15665683

CALCULATED PROPERTIES

• Acid pKa: 10.114772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.26262
• LogD (pH = 7.4): 2.2621484
• Log P: 2.262984
• Molar Refractivity: 52.3874 cm^3
• Polarizability: 19.504078 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

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

Product Information

• Purity: >95%; 95+%