2-[4-(dimethylamino)phenyl]acetic acid

• ChemBase ID: 146742
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CN(C)c1ccc(cc1)CC(=O)O
• Canonical SMILES: CN(c1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C10H13NO2/c1-11(2)9-5-3-8(4-6-9)7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: KQGHTOZUPICELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]acetic acid
• IUPAC Traditional name: [4-(dimethylamino)phenyl]acetic acid
• Synonyms: 4-(Dimethylamino)phenylacetic acid; 4-(二甲氨基)苯乙酸

Database IDs

• CAS Number: 17078-28-3
• MDL Number: MFCD00075591
• PubChem SID: 162240934; 24863275
• PubChem CID: 152203

CALCULATED PROPERTIES

• Acid pKa: 4.4769845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7964032
• LogD (pH = 7.4): -0.88014317
• Log P: 1.0164022
• Molar Refractivity: 51.7942 cm^3
• Polarizability: 19.341682 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)2NC6H4CH2CO2H

DETAILS

Sigma Aldrich - 374032

Packaging
5 g in glass bottle