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Cas Database |
| Name |
3-Aminophthalic acid |
EINECS | 226-595-9 |
| CAS No. | 5434-20-8 | Density | 1.551 g/cm3 |
| PSA | 100.62000 | LogP | 1.24640 |
| Solubility | N/A | Melting Point |
180-185 °C(lit.) |
| Formula | C8H7NO4 | Boiling Point | 436.4 °C at 760 mmHg |
| Molecular Weight | 181.148 | Flash Point | 217.7 °C |
| Transport Information | N/A | Appearance | Yellow crystalline powder |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
3-Amino-1,2-benzenedicarboxylic acid;3-Aminobenzene-1,2-dicarboxylic acid; |
Article Data | 56 |
3-Aminophthalic acid Synthetic route
| Conditions | Yield |
|---|---|
| With hydrogen; Pd in AV-17-8-Pd In ethanol at 40℃; | 97% |
| With hydrogen; Pd in AV-17-8-Pd In ethanol at 40℃; under 760 Torr; Rate constant; | 97% |
| With hydrogen; palladium-containing anion exchanger AB-17-8-Pd In ethanol at 20 - 40℃; under 750.06 Torr; Kinetics; Product distribution; Further Variations:; Catalysts; | 97% |
- 34529-06-1
dimethyl 3-aminophthalate
- 5434-20-8
3-aminophthalic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol for 2h; Reflux; | 81% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin(ll) chloride | |
| Multi-step reaction with 5 steps 1: 16 h / Reflux 2: thionyl chloride / 8 h / 40 °C 3: 2 h / Reflux 4: hydrogen; palladium on activated charcoal / methanol / 2 h / 20 °C 5: sodium hydroxide / methanol / 2 h / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| With sodium acetate; acetic anhydride nachfolgend Oxydation mit Permanganat in alkalischer Loesung und Verseifen des Reaktionsproduktes; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: durch Nitrierung 2: tin; hydrochloric acid / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: durch Nitrierung 2: tin (II)-chloride; hydrochloric acid / 22 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid 2: iron(II) sulfate; ammonia View Scheme |
3-Aminophthalic acid Specification
The 1,2-Benzenedicarboxylicacid, 3-amino-, with the CAS registry number 5434-20-8, is also known as 3-Amino-1,2-benzenedicarboxylic acid and 3-Aminobenzene-1,2-dicarboxylic acid. It belongs to the product categories of Phthalic Acids, Esters and Derivatives; Aromatic Amino Acids; Peptide Synthesis; Unnatural Amino Acid Derivatives. Its EINECS registry number is 226-595-9. This chemical's molecular formula is C8H7NO4 and molecular weight is 181.15. What's more, its IUPAC name is called 3-Aminophthalic acid.
Physical properties about this chemical are: (1)ACD/LogP: 0.30; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.14; (4)ACD/LogD (pH 7.4): -3.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 44.34 cm3; (15)Molar Volume: 116.7 cm3; (16)Surface Tension: 87.7 dyne/cm; (17)Density: 1.551 g/cm3; (18)Flash Point: 217.7 °C; (19)Enthalpy of Vaporization: 73.03 kJ/mol; (20)Boiling Point: 436.4 °C at 760 mmHg; (21)Vapour Pressure: 2.17E-08 mmHg at 25 °C; (22)Melting Point: 180-185 °C.
Preparation of 1,2-Benzenedicarboxylicacid, 3-amino-: this chemical can be prepared by 3-Nitro-phthalic acid.
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This reaction needs reagent H2 and solvent Ethanol at temperature of 40 °C. The yield is 97%.
Uses of 1,2-Benzenedicarboxylicacid, 3-amino-: it is used to produce other chemicals. For example, it is used to produce 4-Amino-2-(2-diethylamino-ethyl)-isoindole-1,3-dione.
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This reaction will occur at temperature of 170 °C for 1 hour. The yield is 92%.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact 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)c1c(cccc1N)C(=O)O
(2) InChI: InChI=1/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
(3) InChIKey: WGLQHUKCXBXUDV-UHFFFAOYAG
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