1,3-diethyl 5-aminobenzene-1,3-dicarboxylate hydrochloride

• ChemBase ID: 231384
• Molecular Formular: C12H16ClNO4
• Molecular Mass: 273.71274
• Monoisotopic Mass: 273.07678568
• SMILES: c1(C(=O)OCC)cc(C(=O)OCC)cc(c1)N.Cl
• Canonical SMILES: CCOC(=O)c1cc(N)cc(c1)C(=O)OCC.Cl
• InChI: InChI=1S/C12H15NO4.ClH/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2;/h5-7H,3-4,13H2,1-2H3;1H
• InChIKey: KROZITDVWZMYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 5-aminobenzene-1,3-dicarboxylate hydrochloride
• IUPAC Traditional name: 1,3-diethyl 5-aminobenzene-1,3-dicarboxylate hydrochloride
• Synonyms: diethyl 5-aminoisophthalate hydrochloride

Database IDs

• CAS Number: 42122-73-6
• MDL Number: MFCD07282614
• PubChem SID: 164287294
• PubChem CID: 16240274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8648554
• LogD (pH = 7.4): 1.8648893
• Log P: 1.8648897
• Molar Refractivity: 64.3062 cm^3
• Polarizability: 24.027733 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%
• Salt Data: HCl