1,3-dimethyl 2-(4-aminophenyl)propanedioate

• ChemBase ID: 42428
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(C(=O)OC)(C(=O)OC)c1ccc(N)cc1
• Canonical SMILES: COC(=O)C(c1ccc(cc1)N)C(=O)OC
• InChI: InChI=1S/C11H13NO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,12H2,1-2H3
• InChIKey: CDERUSRLTMBUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(4-aminophenyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(4-aminophenyl)propanedioate
• Synonyms: Dimethyl 2-(4-aminophenyl)malonate

Database IDs

• MDL Number: MFCD03305797
• PubChem SID: 162047191
• PubChem CID: 3814506

CALCULATED PROPERTIES

• Acid pKa: 14.4558735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.788911
• LogD (pH = 7.4): 0.8082824
• Log P: 0.80853516
• Molar Refractivity: 57.8959 cm^3
• Polarizability: 22.248695 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%