3-[2-(dimethylcarbamoyl)ethyl]benzoic acid

• ChemBase ID: 51180
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(N(C)C)CCc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N(C)C)CCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-13(2)11(14)7-6-9-4-3-5-10(8-9)12(15)16/h3-5,8H,6-7H2,1-2H3,(H,15,16)
• InChIKey: GJUYHQSFZZTYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylcarbamoyl)ethyl]benzoic acid
• IUPAC Traditional name: 3-[2-(dimethylcarbamoyl)ethyl]benzoic acid
• Synonyms: 3-(3-(Dimethylamino)-3-oxopropyl)benzoic acid

Database IDs

• MDL Number: MFCD16090033
• PubChem SID: 162055943
• PubChem CID: 19261500

CALCULATED PROPERTIES

• Acid pKa: 4.044641
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.113123514
• LogD (pH = 7.4): -1.7793562
• Log P: 1.3535552
• Molar Refractivity: 60.8384 cm^3
• Polarizability: 23.080751 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%