Benzeneaceticacid, 4-amino-

The 4-Aminophenylacetic acid, with the CAS registry number 1197-55-3, is also known as p-Aminophenylacetic acid. It belongs to the product categories of Fine Chemical & Intermediates; Aromatic Phenylacetic Acids and Derivatives; Carboxylic Acids; Phenyls & Phenyl-Het; Organic Acids; Naphthyridine,Quinoline; Amines; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; Carboxylic Acids; Phenyls & Phenyl-Het; Others; Peptide Synthesis; Unnatural Amino Acid Derivatives. Its EINECS registry number is 214-828-7. This chemical's molecular formula is C₈H₉NO₂ and molecular weight is 151.16. What's more, both its IUPAC name and systematic name are the same which is called 2-(4-Aminophenyl)acetic acid. It should be stored in a sealed place and avoid light.

Physical properties about 4-Aminophenylacetic acid are: (1)ACD/LogP: 0.158; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): -2.56; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.70; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.32 Å²; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 41.603 cm³; (15)Molar Volume: 119.157 cm³; (16)Surface Tension: 59.90 dyne/cm; (17)Density: 1.269 g/cm³; (18)Flash Point: 161.852 °C; (19) Enthalpy of Vaporization: 62.049 kJ/mol ; (20)Boiling Point: 344.01 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 4-Aminophenylacetic acid: this chemical can be prepared by (4-Nitro-phenyl)-acetic acid. This reaction needs reagents tin (II)-chloride, aq.ethanolic hydrochloric acid.

Uses of 4-Aminophenylacetic acid: (1) it is used as a non-translocated competitive inhibitor of the epithelial peptide transporter PepT1; (2) it is used to produce other chemicals. For example, it can react with Acetic acid anhydride to get (4-Acetylamino-phenyl)-acetic acid. The reaction occurs with reagent Na₂CO₃ and solvents acetonitrile, H₂O. The yield is 81 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should avoid contacting with skin, eyes and wear suitable protective clothing. The gas can not be breathed. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)Cc1ccc(N)cc1
(2) InChI: InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
(3) InChIKey: CSEWAUGPAQPMDC-UHFFFAOYSA-N

The toxicity data is as follows: