methyl 4-(4-aminophenoxy)benzoate

• ChemBase ID: 20155
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(c1ccc(Oc2ccc(N)cc2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(cc1)N
• InChI: InChI=1S/C14H13NO3/c1-17-14(16)10-2-6-12(7-3-10)18-13-8-4-11(15)5-9-13/h2-9H,15H2,1H3
• InChIKey: DKBOFXZTTWKXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-aminophenoxy)benzoate
• IUPAC Traditional name: methyl 4-(4-aminophenoxy)benzoate
• Synonyms: Methyl 4-(4-aminophenoxy)benzoate

Database IDs

• CAS Number: 24477-92-7
• MDL Number: MFCD00445273
• PubChem SID: 160983462
• PubChem CID: 21907042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6266887
• LogD (pH = 7.4): 2.6478078
• Log P: 2.648084
• Molar Refractivity: 69.0245 cm^3
• Polarizability: 26.21145 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false