methyl 4-amino-3-bromo-5-methoxybenzoate

• ChemBase ID: 45218
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: c1(c(cc(C(=O)OC)cc1OC)Br)N
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)Br)N
• InChI: InChI=1S/C9H10BrNO3/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4H,11H2,1-2H3
• InChIKey: WNTCZYCMVFZROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193106
• PubChem SID: 162049981
• PubChem CID: 22324265

CALCULATED PROPERTIES

• Acid pKa: 17.463327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.758782
• LogD (pH = 7.4): 1.7588769
• Log P: 1.7588782
• Molar Refractivity: 56.8697 cm^3
• Polarizability: 21.368395 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%