methyl 3-amino-5-fluoro-4-methylbenzoate

• ChemBase ID: 266037
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: c1(c(cc(C(=O)OC)cc1F)N)C
• Canonical SMILES: COC(=O)c1cc(N)c(c(c1)F)C
• InChI: InChI=1S/C9H10FNO2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
• InChIKey: RJOUOVXYOQFISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-fluoro-4-methylbenzoate
• IUPAC Traditional name: methyl 3-amino-5-fluoro-4-methylbenzoate
• Synonyms: methyl 3-amino-5-fluoro-4-methylbenzoate

Database IDs

• MDL Number: MFCD14694719
• PubChem SID: 164321947
• PubChem CID: 47002571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8038281
• LogD (pH = 7.4): 1.803919
• Log P: 1.8039201
• Molar Refractivity: 48.0413 cm^3
• Polarizability: 17.382107 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%