2-amino-5-(cyclohexyloxy)-4-fluorobenzoic acid

• ChemBase ID: 278458
• Molecular Formular: C13H16FNO3
• Molecular Mass: 253.2694432
• Monoisotopic Mass: 253.1114216
• SMILES: c1(cc(c(cc1N)F)OC1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(OC2CCCCC2)c(cc1N)F
• InChI: InChI=1S/C13H16FNO3/c14-10-7-11(15)9(13(16)17)6-12(10)18-8-4-2-1-3-5-8/h6-8H,1-5,15H2,(H,16,17)
• InChIKey: JBCLCEDFJGXUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(cyclohexyloxy)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-5-(cyclohexyloxy)-4-fluorobenzoic acid
• Synonyms: 2-amino-5-(cyclohexyloxy)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD15502668
• PubChem SID: 164334368
• PubChem CID: 53626261

CALCULATED PROPERTIES

• Acid pKa: 4.7118177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.268367
• LogD (pH = 7.4): 0.50675946
• Log P: 3.236204
• Molar Refractivity: 65.7084 cm^3
• Polarizability: 24.531652 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%