ethyl 6-amino-2,3,4-trimethoxybenzoate hydrochloride

• ChemBase ID: 236575
• Molecular Formular: C12H18ClNO5
• Molecular Mass: 291.72802
• Monoisotopic Mass: 291.08735036
• SMILES: c1(c(c(c(cc1N)OC)OC)OC)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1c(N)cc(c(c1OC)OC)OC.Cl
• InChI: InChI=1S/C12H17NO5.ClH/c1-5-18-12(14)9-7(13)6-8(15-2)10(16-3)11(9)17-4;/h6H,5,13H2,1-4H3;1H
• InChIKey: POWHEQLZMGBZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-2,3,4-trimethoxybenzoate hydrochloride
• IUPAC Traditional name: ethyl 6-amino-2,3,4-trimethoxybenzoate hydrochloride
• Synonyms: ethyl 6-amino-2,3,4-trimethoxybenzoate hydrochloride

Database IDs

• MDL Number: MFCD22196607
• PubChem SID: 164292485
• PubChem CID: 71755739

CALCULATED PROPERTIES

• Acid pKa: 19.18683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6813518
• LogD (pH = 7.4): 1.6815879
• Log P: 1.681591
• Molar Refractivity: 66.9219 cm^3
• Polarizability: 25.357214 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%