ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate hydrochloride

• ChemBase ID: 796399
• Molecular Formular: C15H24ClNO6
• Molecular Mass: 349.80716
• Monoisotopic Mass: 349.12921517
• SMILES: Cl.c1(C(=O)OCC)c(cc(c(c1)OCCOC)OCCOC)N
• Canonical SMILES: COCCOc1cc(C(=O)OCC)c(cc1OCCOC)N.Cl
• InChI: InChI=1S/C15H23NO6.ClH/c1-4-20-15(17)11-9-13(21-7-5-18-2)14(10-12(11)16)22-8-6-19-3;/h9-10H,4-8,16H2,1-3H3;1H
• InChIKey: CVAXGYHQKOQSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate hydrochloride
• Synonyms: 2-Amino-4,5-bis(2-methoxyethoxy)benzoic acid ethyl ester hydrochloride

Database IDs

• CAS Number: 183322-17-0

CALCULATED PROPERTIES

• Acid pKa: 19.770342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.744956
• LogD (pH = 7.4): 1.7453067
• Log P: 1.7453113
• Molar Refractivity: 82.5457 cm^3
• Polarizability: 31.589066 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%