5-iodo-2-(methylamino)benzamide

• ChemBase ID: 54969
• Molecular Formular: C8H9IN2O
• Molecular Mass: 276.07433
• Monoisotopic Mass: 275.97596092
• SMILES: C(=O)(c1c(ccc(c1)I)NC)N
• Canonical SMILES: CNc1ccc(cc1C(=O)N)I
• InChI: InChI=1S/C8H9IN2O/c1-11-7-3-2-5(9)4-6(7)8(10)12/h2-4,11H,1H3,(H2,10,12)
• InChIKey: RJXWCNIPSBYLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-(methylamino)benzamide
• IUPAC Traditional name: 5-iodo-2-(methylamino)benzamide
• Synonyms: 5-Iodo-2-(methylamino)benzamide

Database IDs

• CAS Number: 660436-78-2
• MDL Number: MFCD19442205
• PubChem SID: 162059732
• PubChem CID: 54758803

CALCULATED PROPERTIES

• Acid pKa: 14.577523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8750153
• LogD (pH = 7.4): 1.8756013
• Log P: 1.8756087
• Molar Refractivity: 58.6927 cm^3
• Polarizability: 21.388416 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%