4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
- CAS NO.:641569-94-0
- Empirical Formula: C17H14N4O2
- Molecular Weight: 306.32
- MDL number: MFCD11521324
- EINECS: 629-968-8
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-13 11:39:26
What is 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid?
The Uses of 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid is used in the preparation of (pyridinyl)-N-[(triazolyl)phenyl]pyrimidinamine derivatives and (pyridinyl)-N-[oxadiazolyl)phenyl]pyrimidinamine derivatives, and can be used in the detection of their activity as antileukemia agents (neoplastic stem cell leukemia). 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid is also a Nilotinib (N465300) intermediate, which might be useful in treatment of chronic myelogenous leukemia.
Synthesis
3- [(Aminoiminomethyl)amino] -4-methyl-benzoic acid methyl ester mononitrate (10 g),3-(Dimethylamino)-1-(pyridine-3-yl)prop-2-en-1-one (7.3 g), sodium hydroxide (1.7 g) was added to 1-butanol (100 mL) in a round bottom flask under nitrogen atmosphere. The reaction mass was heated to reflux temperature and stirred for 12 hours. Then the reaction mass was cooled to 25-35°C, and iN sodium hydroxide solution (1.5 g in 37 mL of DM water) was added to it throughout 20 mm. The reaction mass was heated to reflux temperature (120-125°C) and then cooled to 25-35°C. Hydrochloric acid was added to the reaction mass at 25-35°C and stirred for an hour. The material formed was filtered, washed with DM water and then dried under vacuum at 50-55°C to provide 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid (8.7 g).
Physical properties
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid is a pale beige solid, soluble in DMSO (Slightly), Methanol (Slightly, Heated).
Properties of 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
Melting point: | >257oC (dec.) |
Boiling point: | 587.9±60.0 °C(Predicted) |
Density | 1.336 |
storage temp. | under inert gas (nitrogen or Argon) at 2–8 °C |
solubility | DMSO (Slightly), Methanol (Slightly, Heated) |
form | Solid |
pka | 4.35±0.10(Predicted) |
color | Pale Beige |
Stability: | Hygroscopic |
InChI | InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21) |
CAS DataBase Reference | 641569-94-0(CAS DataBase Reference) |
Safety information for 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. |
Computed Descriptors for 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid
InChIKey | LDLZPHLSVKGFSC-UHFFFAOYSA-N |
SMILES | C(O)(=O)C1=CC=C(C)C(NC2=NC=CC(C3=CC=CN=C3)=N2)=C1 |
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