methyl 5-bromo-2-(methylamino)benzoate

• ChemBase ID: 288208
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: CNc1c(cc(Br)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)ccc1NC
• InChI: InChI=1S/C9H10BrNO2/c1-11-8-4-3-6(10)5-7(8)9(12)13-2/h3-5,11H,1-2H3
• InChIKey: TUQRZARLAYWDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-(methylamino)benzoate
• IUPAC Traditional name: methyl 5-bromo-2-(methylamino)benzoate
• Synonyms: Methyl 5-bromo-2-(methylamino)benzoate

Database IDs

• CAS Number: 33922-96-2
• MDL Number: MFCD07439820
• PubChem SID: 180673739
• PubChem CID: 13097903

CALCULATED PROPERTIES

• Acid pKa: 19.307178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8681252
• LogD (pH = 7.4): 2.8682518
• Log P: 2.8682535
• Molar Refractivity: 55.8999 cm^3
• Polarizability: 20.604965 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%