methyl 2-amino-3-fluoro-6-methylbenzoate

• ChemBase ID: 272311
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: c1(c(c(ccc1C)F)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)ccc(c1N)F
• InChI: InChI=1S/C9H10FNO2/c1-5-3-4-6(10)8(11)7(5)9(12)13-2/h3-4H,11H2,1-2H3
• InChIKey: DTDYEYUKTBXHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-fluoro-6-methylbenzoate
• IUPAC Traditional name: methyl 2-amino-3-fluoro-6-methylbenzoate
• Synonyms: methyl 2-amino-3-fluoro-6-methylbenzoate

Database IDs

• MDL Number: MFCD12159912
• PubChem SID: 164328221
• PubChem CID: 51889115

CALCULATED PROPERTIES

• Acid pKa: 15.0004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4539127
• LogD (pH = 7.4): 2.4539201
• Log P: 2.4539201
• Molar Refractivity: 48.0413 cm^3
• Polarizability: 17.383877 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%