methyl 3-amino-4-(ethylamino)benzoate

• ChemBase ID: 292093
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: O=C(OC)c1ccc(NCC)c(N)c1
• Canonical SMILES: CCNc1ccc(cc1N)C(=O)OC
• InChI: InChI=1S/C10H14N2O2/c1-3-12-9-5-4-7(6-8(9)11)10(13)14-2/h4-6,12H,3,11H2,1-2H3
• InChIKey: ZDKQABRPOCPNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 343942-49-4
• MDL Number: MFCD01156572
• PubChem SID: 180677624
• PubChem CID: 12758354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9721155
• LogD (pH = 7.4): 0.9773162
• Log P: 0.9773829
• Molar Refractivity: 57.7261 cm^3
• Polarizability: 20.715094 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%