2,5-dimethoxybenzamide

• ChemBase ID: 109411
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: COc1ccc(OC)c(c1)C(=O)N
• Canonical SMILES: COc1ccc(c(c1)C(=O)N)OC
• InChI: InChI=1S/C9H11NO3/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H2,10,11)
• InChIKey: KLYZILOJVQMYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzamide
• IUPAC Traditional name: 2,5-dimethoxybenzamide
• Synonyms: 2,5-DIMETHOXYBENZAMIDE

Database IDs

• CAS Number: 42020-21-3
• PubChem SID: 162090469
• PubChem CID: 320829

CALCULATED PROPERTIES

• Acid pKa: 13.280213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50854355
• LogD (pH = 7.4): 0.5085441
• Log P: 0.50854355
• Molar Refractivity: 48.0628 cm^3
• Polarizability: 18.227468 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210920

MP Biomedicals Rare Chemical collection