methyl 4-amino-3-(diethylamino)benzoate

• ChemBase ID: 290810
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: O=C(OC)c1ccc(N)c(N(CC)CC)c1
• Canonical SMILES: CCN(c1cc(ccc1N)C(=O)OC)CC
• InChI: InChI=1S/C12H18N2O2/c1-4-14(5-2)11-8-9(12(15)16-3)6-7-10(11)13/h6-8H,4-5,13H2,1-3H3
• InChIKey: ILZMGHGPYNRXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1314987-87-5
• PubChem SID: 180676341
• PubChem CID: 54758771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9594538
• LogD (pH = 7.4): 1.9693292
• Log P: 1.9694566
• Molar Refractivity: 66.7095 cm^3
• Polarizability: 24.392118 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%