5-bromo-2-methoxy-3-methylbenzamide

• ChemBase ID: 57958
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1c(cc(c(c1C(=O)N)OC)C)Br
• Canonical SMILES: COc1c(C)cc(cc1C(=O)N)Br
• InChI: InChI=1S/C9H10BrNO2/c1-5-3-6(10)4-7(9(11)12)8(5)13-2/h3-4H,1-2H3,(H2,11,12)
• InChIKey: QPNZLTGSRAEQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxy-3-methylbenzamide
• IUPAC Traditional name: 5-bromo-2-methoxy-3-methylbenzamide
• Synonyms: 5-Bromo-2-methoxy-3-methylbenzamide

Database IDs

• MDL Number: MFCD01667007
• PubChem SID: 162062721
• PubChem CID: 42817

CALCULATED PROPERTIES

• Acid pKa: 13.454557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9483888
• LogD (pH = 7.4): 1.9483892
• Log P: 1.9483888
• Molar Refractivity: 54.2636 cm^3
• Polarizability: 20.347763 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false