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

• ChemBase ID: 298923
• Molecular Formular: C9H10BrNO3
• Molecular Mass: 260.0846
• Monoisotopic Mass: 258.98440519
• SMILES: c1(C(=O)OC)c(c(cc(c1)OC)Br)N
• Canonical SMILES: COc1cc(Br)c(c(c1)C(=O)OC)N
• InChI: InChI=1S/C9H10BrNO3/c1-13-5-3-6(9(12)14-2)8(11)7(10)4-5/h3-4H,11H2,1-2H3
• InChIKey: WPRSGBOUSTUNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-bromo-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-amino-3-bromo-5-methoxybenzoate
• Synonyms: 2-Amino-3-bromo-5-methoxybenzoic acid methyl ester; Methyl 2-amino-3-bromo-5-methoxybenzoate; 2-氨基-3-溴-5-甲氧基苯甲酸甲酯

Database IDs

• MDL Number: MFCD20527215
• PubChem SID: 180684454
• PubChem CID: 73995991

CALCULATED PROPERTIES

• Acid pKa: 18.330738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.408793
• LogD (pH = 7.4): 2.4088771
• Log P: 2.408878
• Molar Refractivity: 56.8697 cm^3
• Polarizability: 21.36832 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%