2-[3-(dimethylamino)phenoxy]acetic acid

• ChemBase ID: 30134
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(cc(OCC(=O)O)ccc1)N(C)C
• Canonical SMILES: OC(=O)COc1cccc(c1)N(C)C
• InChI: InChI=1S/C10H13NO3/c1-11(2)8-4-3-5-9(6-8)14-7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: HGLBGFSZQOWANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)phenoxy]acetic acid
• IUPAC Traditional name: 3-(dimethylamino)phenoxyacetic acid
• Synonyms: (3-Dimethylamino-phenoxy)-acetic acid

Database IDs

• MDL Number: MFCD06823824
• PubChem SID: 160993441
• PubChem CID: 21701158

CALCULATED PROPERTIES

• Acid pKa: 3.0605536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16530652
• LogD (pH = 7.4): -1.754308
• Log P: 0.5111161
• Molar Refractivity: 53.0344 cm^3
• Polarizability: 20.043053 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false