2-(4-amino-2-methoxyphenoxy)-1-(morpholin-4-yl)ethan-1-one hydrobromide

• ChemBase ID: 55025
• Molecular Formular: C13H19BrN2O4
• Molecular Mass: 347.20496
• Monoisotopic Mass: 346.0528191
• SMILES: C(=O)(N1CCOCC1)COc1c(cc(N)cc1)OC.Br
• Canonical SMILES: COc1cc(N)ccc1OCC(=O)N1CCOCC1.Br
• InChI: InChI=1S/C13H18N2O4.BrH/c1-17-12-8-10(14)2-3-11(12)19-9-13(16)15-4-6-18-7-5-15;/h2-3,8H,4-7,9,14H2,1H3;1H
• InChIKey: CZZABRLNDNJQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2-methoxyphenoxy)-1-(morpholin-4-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-(4-amino-2-methoxyphenoxy)-1-(morpholin-4-yl)ethanone hydrobromide
• Synonyms: [3-Methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl] amine hydrobromide

Database IDs

• MDL Number: MFCD19442221
• PubChem SID: 162059788
• PubChem CID: 56604594

CALCULATED PROPERTIES

• Acid pKa: 16.539772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3163854
• LogD (pH = 7.4): -0.27173072
• Log P: -0.2711303
• Molar Refractivity: 70.4595 cm^3
• Polarizability: 26.934525 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false