2-(diethylamino)-2-phenylacetic acid hydrobromide

• ChemBase ID: 269936
• Molecular Formular: C12H18BrNO2
• Molecular Mass: 288.18082
• Monoisotopic Mass: 287.05209082
• SMILES: C(=O)(C(N(CC)CC)c1ccccc1)O.Br
• Canonical SMILES: CCN(C(c1ccccc1)C(=O)O)CC.Br
• InChI: InChI=1S/C12H17NO2.BrH/c1-3-13(4-2)11(12(14)15)10-8-6-5-7-9-10;/h5-9,11H,3-4H2,1-2H3,(H,14,15);1H
• InChIKey: VMOGWXCZAXEOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-2-phenylacetic acid hydrobromide
• IUPAC Traditional name: (diethylamino)(phenyl)acetic acid hydrobromide
• Synonyms: 2-(diethylamino)-2-phenylacetic acid hydrobromide

Database IDs

• MDL Number: MFCD17167177
• PubChem SID: 164325846
• PubChem CID: 50987358

CALCULATED PROPERTIES

• Acid pKa: 1.7876918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41200227
• LogD (pH = 7.4): -0.41284153
• Log P: -0.4119795
• Molar Refractivity: 59.9278 cm^3
• Polarizability: 23.407969 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.485

Product Information

• Purity: 95%