methyl 4-{2-amino-4-[bis(acetyloxy)methyl]phenoxy}benzoate

• ChemBase ID: 41150
• Molecular Formular: C19H19NO7
• Molecular Mass: 373.35666
• Monoisotopic Mass: 373.11615195
• SMILES: C(OC(=O)C)(OC(=O)C)c1cc(c(Oc2ccc(C(=O)OC)cc2)cc1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(cc1N)C(OC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H19NO7/c1-11(21)25-19(26-12(2)22)14-6-9-17(16(20)10-14)27-15-7-4-13(5-8-15)18(23)24-3/h4-10,19H,20H2,1-3H3
• InChIKey: XUWLKUBYKHEUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-amino-4-[bis(acetyloxy)methyl]phenoxy}benzoate
• IUPAC Traditional name: methyl 4-{2-amino-4-[bis(acetyloxy)methyl]phenoxy}benzoate
• Synonyms: methyl 4-{2-amino-4-[bis(acetyloxy)methyl]phenoxy}benzenecarboxylate; Methyl 4-{2-amino-4-[bis(acetyloxy)methyl]-phenoxy}benzenecarboxylate

Database IDs

• MDL Number: MFCD03425759
• PubChem SID: 162045913
• PubChem CID: 2763825

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3983595
• LogD (pH = 7.4): 2.398756
• Log P: 2.398761
• Molar Refractivity: 95.1733 cm^3
• Polarizability: 37.01912 Å^3
• Polar Surface Area: 114.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%