methyl 4-amino-5-bromo-2-methoxybenzoate

• ChemBase ID: 39710
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: c1(c(cc(c(c1)Br)N)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)c(cc1OC)N
• InChI: InChI=1S/C9H10BrNO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,11H2,1-2H3
• InChIKey: CUMRIXJSGJTGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-bromo-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-amino-5-bromo-2-methoxybenzoate
• Synonyms: Methyl 4-amino-5-bromo-2-methoxybenzenecarboxylate

Database IDs

• CAS Number: 111049-68-4
• MDL Number: MFCD02082951
• PubChem SID: 161003017
• PubChem CID: 2768028

CALCULATED PROPERTIES

• Acid pKa: 18.78463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7588423
• LogD (pH = 7.4): 1.7588778
• Log P: 1.7588782
• Molar Refractivity: 56.8697 cm^3
• Polarizability: 21.369213 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%