methyl 2-amino-5-methyl-4-(trifluoromethyl)benzoate

• ChemBase ID: 294860
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: O=C(OC)c1cc(C)c(C(F)(F)F)cc1N
• Canonical SMILES: COC(=O)c1cc(C)c(cc1N)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO2/c1-5-3-6(9(15)16-2)8(14)4-7(5)10(11,12)13/h3-4H,14H2,1-2H3
• InChIKey: MIEPONYZJUGILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methyl-4-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-amino-5-methyl-4-(trifluoromethyl)benzoate
• Synonyms: Methyl 2-amino-5-methyl-4-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 872624-53-8
• MDL Number: MFCD11111106
• PubChem SID: 180680391
• PubChem CID: 53436881

CALCULATED PROPERTIES

• Acid pKa: 19.335861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1890125
• LogD (pH = 7.4): 3.189066
• Log P: 3.1890666
• Molar Refractivity: 53.7986 cm^3
• Polarizability: 18.928625 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%