2-(dimethylamino)-2-phenylacetic acid

• ChemBase ID: 265120
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C(N(C)C)c1ccccc1)O
• Canonical SMILES: CN(C(c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-11(2)9(10(12)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)
• InChIKey: MLOBRLOZPSSKKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00957245
• PubChem SID: 164321030
• PubChem CID: 315599

CALCULATED PROPERTIES

• Acid pKa: 1.6711009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1243384
• LogD (pH = 7.4): -1.1275504
• Log P: -1.1243923
• Molar Refractivity: 50.4306 cm^3
• Polarizability: 19.724052 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.573

Product Information

• Purity: 95%