methyl 2-amino-4-fluoro-3-methylbenzoate

• ChemBase ID: 248991
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: c1(c(c(c(cc1)F)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1N)C)F
• InChI: InChI=1S/C9H10FNO2/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
• InChIKey: KQAJSIFCOAYAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-fluoro-3-methylbenzoate
• IUPAC Traditional name: methyl 2-amino-4-fluoro-3-methylbenzoate
• Synonyms: methyl 2-amino-4-fluoro-3-methylbenzoate

Database IDs

• MDL Number: MFCD16066175
• PubChem SID: 164304901
• PubChem CID: 61636236

CALCULATED PROPERTIES

• Acid pKa: 17.999878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4539053
• LogD (pH = 7.4): 2.45392
• Log P: 2.4539201
• Molar Refractivity: 48.0413 cm^3
• Polarizability: 17.382668 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%