ethyl 3-amino-4-(methylamino)benzoate

• ChemBase ID: 49206
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(c(cc1)NC)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NC
• InChI: InChI=1S/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3
• InChIKey: ZPJHHBPBCFRECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(methylamino)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(methylamino)benzoate
• Synonyms: Ethyl 3-amino-4-(methylamino)benzoate

Database IDs

• CAS Number: 66315-23-9
• MDL Number: MFCD04110945
• PubChem SID: 162053969
• PubChem CID: 2824047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.974031
• LogD (pH = 7.4): 0.9773405
• Log P: 0.9773829
• Molar Refractivity: 57.7261 cm^3
• Polarizability: 20.71519 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%