methyl 4-(3,4-diaminophenoxy)benzoate

• ChemBase ID: 41454
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: C(=O)(c1ccc(Oc2cc(c(cc2)N)N)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(c(c1)N)N
• InChI: InChI=1S/C14H14N2O3/c1-18-14(17)9-2-4-10(5-3-9)19-11-6-7-12(15)13(16)8-11/h2-8H,15-16H2,1H3
• InChIKey: JVUMYACJZGHRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,4-diaminophenoxy)benzoate
• IUPAC Traditional name: methyl 4-(3,4-diaminophenoxy)benzoate
• Synonyms: Methyl 4-(3,4-diaminophenoxy)benzenecarboxylate

Database IDs

• CAS Number: 24002-80-0
• MDL Number: MFCD03425779
• PubChem SID: 162046217
• PubChem CID: 2763966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8029861
• LogD (pH = 7.4): 1.8189507
• Log P: 1.8191581
• Molar Refractivity: 73.7249 cm^3
• Polarizability: 27.357107 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95 °C; 92-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%