2-(dimethylamino)-2-(3-methylphenyl)acetic acid

• ChemBase ID: 30864
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(C(C(=O)O)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)O)C
• InChI: InChI=1S/C11H15NO2/c1-8-5-4-6-9(7-8)10(11(13)14)12(2)3/h4-7,10H,1-3H3,(H,13,14)
• InChIKey: QBABJNHFWCOFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)acetic acid
• IUPAC Traditional name: (dimethylamino)(3-methylphenyl)acetic acid
• Synonyms: (dimethylamino)(3-methylphenyl)acetic acid; Dimethylamino-m-tolyl-acetic acid

Database IDs

• MDL Number: MFCD08059909
• PubChem SID: 160994171
• PubChem CID: 24258975

CALCULATED PROPERTIES

• Acid pKa: 1.7717713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6106475
• LogD (pH = 7.4): -0.61352116
• Log P: -0.6106828
• Molar Refractivity: 55.4718 cm^3
• Polarizability: 21.488174 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false