2-amino-5-chloro-N,3-dimethylbenzamide

• ChemBase ID: 290423
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: O=C(NC)c1cc(Cl)cc(C)c1N
• Canonical SMILES: CNC(=O)c1cc(Cl)cc(c1N)C
• InChI: InChI=1S/C9H11ClN2O/c1-5-3-6(10)4-7(8(5)11)9(13)12-2/h3-4H,11H2,1-2H3,(H,12,13)
• InChIKey: WOBVZGBINMTNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloro-N,3-dimethylbenzamide
• IUPAC Traditional name: 2-amino-5-chloro-N,3-dimethylbenzamide
• Synonyms: 2-Amino-5-chloro-N,3-dimethylbenzamide

Database IDs

• CAS Number: 890707-28-5
• PubChem SID: 180675954
• PubChem CID: 25068251

CALCULATED PROPERTIES

• Acid pKa: 14.924269
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9859809
• LogD (pH = 7.4): 1.9861008
• Log P: 1.9861023
• Molar Refractivity: 54.5795 cm^3
• Polarizability: 19.792067 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%