methyl 3-(4-aminophenoxy)benzoate hydrochloride

• ChemBase ID: 20141
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: c1cc(Oc2ccc(N)cc2)cc(c1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1cccc(c1)Oc1ccc(cc1)N.Cl
• InChI: InChI=1S/C14H13NO3.ClH/c1-17-14(16)10-3-2-4-13(9-10)18-12-7-5-11(15)6-8-12;/h2-9H,15H2,1H3;1H
• InChIKey: PSUMINGMSMDBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-aminophenoxy)benzoate hydrochloride
• IUPAC Traditional name: methyl 3-(4-aminophenoxy)benzoate hydrochloride
• Synonyms: Methyl 3-(4-aminophenoxy)benzoate hydrochloride

Database IDs

• MDL Number: MFCD09879181
• PubChem SID: 160983448
• PubChem CID: 45075263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6295013
• LogD (pH = 7.4): 2.647845
• Log P: 2.648084
• Molar Refractivity: 69.0245 cm^3
• Polarizability: 26.211943 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