methyl 3-[(4-fluoro-2-nitrophenyl)amino]propanoate

• ChemBase ID: 277183
• Molecular Formular: C10H11FN2O4
• Molecular Mass: 242.2037432
• Monoisotopic Mass: 242.07028506
• SMILES: [N+](=O)(c1cc(ccc1NCCC(=O)OC)F)[O-]
• Canonical SMILES: COC(=O)CCNc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C10H11FN2O4/c1-17-10(14)4-5-12-8-3-2-7(11)6-9(8)13(15)16/h2-3,6,12H,4-5H2,1H3
• InChIKey: RVXQACRSNICSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-fluoro-2-nitrophenyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(4-fluoro-2-nitrophenyl)amino]propanoate
• Synonyms: methyl 3-[(4-fluoro-2-nitrophenyl)amino]propanoate

Database IDs

• MDL Number: MFCD15480658
• PubChem SID: 164333093
• PubChem CID: 54594534

CALCULATED PROPERTIES

• Acid pKa: 13.424896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0396001
• LogD (pH = 7.4): 2.0396001
• Log P: 2.0396001
• Molar Refractivity: 59.346 cm^3
• Polarizability: 21.338114 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.564

Product Information

• Purity: 95%