ethyl 3-amino-4-(ethylamino)benzoate

• ChemBase ID: 49230
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(c1cc(c(cc1)NCC)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCC
• InChI: InChI=1S/C11H16N2O2/c1-3-13-10-6-5-8(7-9(10)12)11(14)15-4-2/h5-7,13H,3-4,12H2,1-2H3
• InChIKey: MLUBDAIOTIOGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(ethylamino)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(ethylamino)benzoate
• Synonyms: Ethyl 3-amino-4-(ethylamino)benzoate; 3-Amino-4-ethylamino-benzoic acid ethyl ester

Database IDs

• CAS Number: 202131-30-4
• MDL Number: MFCD00187201
• PubChem SID: 162053993
• PubChem CID: 2305224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3289255
• LogD (pH = 7.4): 1.3341242
• Log P: 1.3341908
• Molar Refractivity: 62.4747 cm^3
• Polarizability: 22.553415 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 107°C
• Hydrophobicity(logP): 2.145

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%