methyl 4-amino-3-(ethylamino)benzoate

• ChemBase ID: 51833
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(c(cc1)N)NCC)OC
• Canonical SMILES: CCNc1cc(ccc1N)C(=O)OC
• InChI: InChI=1S/C10H14N2O2/c1-3-12-9-6-7(10(13)14-2)4-5-8(9)11/h4-6,12H,3,11H2,1-2H3
• InChIKey: LGDZRELWDOJOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(ethylamino)benzoate
• IUPAC Traditional name: methyl 4-amino-3-(ethylamino)benzoate
• Synonyms: Methyl 4-amino-3-(ethylamino)benzoate

Database IDs

• MDL Number: MFCD16710286
• PubChem SID: 162056596
• PubChem CID: 51072034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.961693
• LogD (pH = 7.4): 0.9771818
• Log P: 0.9773829
• Molar Refractivity: 57.7261 cm^3
• Polarizability: 20.715082 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%