2-[(4-fluoro-5-methyl-2-nitrophenyl)(methyl)amino]acetic acid

• ChemBase ID: 53651
• Molecular Formular: C10H11FN2O4
• Molecular Mass: 242.2037432
• Monoisotopic Mass: 242.07028506
• SMILES: c1([N+](=O)[O-])c(N(CC(=O)O)C)cc(c(c1)F)C
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1N(CC(=O)O)C)C
• InChI: InChI=1S/C10H11FN2O4/c1-6-3-8(12(2)5-10(14)15)9(13(16)17)4-7(6)11/h3-4H,5H2,1-2H3,(H,14,15)
• InChIKey: ASQGVVDRJGPXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluoro-5-methyl-2-nitrophenyl)(methyl)amino]acetic acid
• IUPAC Traditional name: [(4-fluoro-5-methyl-2-nitrophenyl)(methyl)amino]acetic acid
• Synonyms: 2-[(4-Fluoro-5-methyl-2-nitrophenyl)-(methyl)amino]acetic acid; 2-[(4-fluoro-5-methyl-2-nitrophenyl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD17392918
• PubChem SID: 162058414
• PubChem CID: 51000235

CALCULATED PROPERTIES

• Acid pKa: 3.2319713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09182695
• LogD (pH = 7.4): -1.2842656
• Log P: 2.1553805
• Molar Refractivity: 59.1535 cm^3
• Polarizability: 21.039387 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145 °C; 144-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%