2-amino-3-fluoro-6-methylbenzoic acid

• ChemBase ID: 262520
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: c1(c(c(ccc1C)F)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)ccc(c1N)F
• InChI: InChI=1S/C8H8FNO2/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: IQPXEMQKUBIGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluoro-6-methylbenzoic acid
• IUPAC Traditional name: 2-amino-3-fluoro-6-methylbenzoic acid
• Synonyms: 2-amino-3-fluoro-6-methylbenzoic acid

Database IDs

• MDL Number: MFCD11183541
• PubChem SID: 164318430
• PubChem CID: 28881279

CALCULATED PROPERTIES

• Acid pKa: 4.2132883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7776597
• LogD (pH = 7.4): -0.93296975
• Log P: 2.108026
• Molar Refractivity: 43.2722 cm^3
• Polarizability: 15.328773 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%