methyl 2-amino-6-fluorobenzoate

• ChemBase ID: 270031
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: c1(C(=O)OC)c(N)cccc1F
• Canonical SMILES: COC(=O)c1c(N)cccc1F
• InChI: InChI=1S/C8H8FNO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,10H2,1H3
• InChIKey: VKJYAPKCOSGXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-fluorobenzoate
• IUPAC Traditional name: methyl 2-amino-6-fluorobenzoate
• Synonyms: methyl 2-amino-6-fluorobenzoate

Database IDs

• MDL Number: MFCD01763810
• PubChem SID: 164325941
• PubChem CID: 2818492

CALCULATED PROPERTIES

• Acid pKa: 18.19524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9404734
• LogD (pH = 7.4): 1.9404985
• Log P: 1.9404987
• Molar Refractivity: 43.0001 cm^3
• Polarizability: 15.633747 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%