2-amino-3-fluoro-4-methoxybenzoic acid

• ChemBase ID: 284135
• Molecular Formular: C8H8FNO3
• Molecular Mass: 185.1524232
• Monoisotopic Mass: 185.04882134
• SMILES: c1(c(c(c(cc1)OC)F)N)C(=O)O
• Canonical SMILES: COc1ccc(c(c1F)N)C(=O)O
• InChI: InChI=1S/C8H8FNO3/c1-13-5-3-2-4(8(11)12)7(10)6(5)9/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: PBKUCGDCMIJIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluoro-4-methoxybenzoic acid
• IUPAC Traditional name: 2-amino-3-fluoro-4-methoxybenzoic acid
• Synonyms: 2-amino-3-fluoro-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD20502077
• PubChem SID: 180669666
• PubChem CID: 54595881

CALCULATED PROPERTIES

• Acid pKa: 4.599348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48579216
• LogD (pH = 7.4): -1.2900591
• Log P: 1.4369334
• Molar Refractivity: 44.6942 cm^3
• Polarizability: 16.148819 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.187

Product Information

• Purity: 95%