methyl 2-(4-fluorobenzamido)benzoate

• ChemBase ID: 154247
• Molecular Formular: C15H12FNO3
• Molecular Mass: 273.2590832
• Monoisotopic Mass: 273.08012147
• SMILES: COC(=O)c1ccccc1NC(=O)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H12FNO3/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-6-8-11(16)9-7-10/h2-9H,1H3,(H,17,18)
• InChIKey: KIAPWMKFHIKQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorobenzamido)benzoate
• IUPAC Traditional name: methyl 2-(4-fluorobenzamido)benzoate
• Synonyms: 2-(4-Fluorobenzoylamino)benzoic acid methyl ester; 2-(4-Fluorobenzoylamino)methylbenzoate; Exo 1

Database IDs

• CAS Number: 75541-83-2
• MDL Number: MFCD00028104
• PubChem SID: 24724477; 162248386
• PubChem CID: 310557

CALCULATED PROPERTIES

• Acid pKa: 10.711783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.861307
• LogD (pH = 7.4): 3.8611083
• Log P: 3.8613095
• Molar Refractivity: 73.8332 cm^3
• Polarizability: 27.049322 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble19 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H12NFO3

DETAILS

Sigma Aldrich - E8280

Biochem/physiol Actions
Reversible inhibitor of exocytosis; Golgi ARF 1 (ADP-Ribosylation Factor) GTPase activator.