methyl 3-amino-4-phenoxybenzoate

• ChemBase ID: 50235
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(c1cc(c(Oc2ccccc2)cc1)N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)Oc1ccccc1
• InChI: InChI=1S/C14H13NO3/c1-17-14(16)10-7-8-13(12(15)9-10)18-11-5-3-2-4-6-11/h2-9H,15H2,1H3
• InChIKey: DLSFAHCVNTZNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-phenoxybenzoate
• IUPAC Traditional name: methyl 3-amino-4-phenoxybenzoate
• Synonyms: Methyl 3-amino-4-phenoxybenzoate

Database IDs

• MDL Number: MFCD09054789
• PubChem SID: 162054998
• PubChem CID: 53410615

CALCULATED PROPERTIES

• Acid pKa: 19.109703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6480222
• LogD (pH = 7.4): 2.6480832
• Log P: 2.648084
• Molar Refractivity: 69.0245 cm^3
• Polarizability: 26.213818 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