methyl 3-amino-5-bromo-4-hydroxybenzoate

• ChemBase ID: 66048
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(cc(C(=O)OC)cc1Br)N)O
• Canonical SMILES: COC(=O)c1cc(N)c(c(c1)Br)O
• InChI: InChI=1S/C8H8BrNO3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,10H2,1H3
• InChIKey: GNQMYGQWBUNZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromo-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3-amino-5-bromo-4-hydroxybenzoate
• Synonyms: Methyl 3-amino-5-bromo-4-hydroxybenzoate

Database IDs

• CAS Number: 260249-10-3
• MDL Number: MFCD22126120
• PubChem SID: 162031787
• PubChem CID: 66545110

CALCULATED PROPERTIES

• Acid pKa: 7.9856086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6112705
• LogD (pH = 7.4): 1.5134614
• Log P: 1.6129842
• Molar Refractivity: 52.3874 cm^3
• Polarizability: 19.508568 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%