methyl 3-amino-5-bromo-2-methoxybenzoate hydrochloride

• ChemBase ID: 51032
• Molecular Formular: C9H11BrClNO3
• Molecular Mass: 296.54554
• Monoisotopic Mass: 294.9610829
• SMILES: c1(c(c(cc(c1)Br)N)OC)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1OC)N.Cl
• InChI: InChI=1S/C9H10BrNO3.ClH/c1-13-8-6(9(12)14-2)3-5(10)4-7(8)11;/h3-4H,11H2,1-2H3;1H
• InChIKey: LYFCMWULLJNYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-bromo-2-methoxybenzoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-5-bromo-2-methoxybenzoate hydrochloride
• Synonyms: Methyl 3-amino-5-bromo-2-methoxybenzoate hydrochloride; 5-Bromo-2-methoxy-3-(methoxycarbonyl)aniline hydrochloride; 2-Amino-4-bromo-6-(methoxycarbonyl)anisole hydrochloride; Methyl 3-amino-5-bromo-2-methoxybenzoate hydrochloride 95+%

Database IDs

• MDL Number: MFCD14584846
• PubChem SID: 162055795
• PubChem CID: 49757553

CALCULATED PROPERTIES

• Acid pKa: 19.963043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7585801
• LogD (pH = 7.4): 1.7588744
• Log P: 1.7588782
• Molar Refractivity: 56.8697 cm^3
• Polarizability: 21.36639 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

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

Product Information

• Purity: >95%