Cas no 1012879-97-8 (5-Pyrimidinecarboxylic acid, 4-chloro-2-(1,1-dimethylethyl)-)

5-Pyrimidinecarboxylic acid, 4-chloro-2-(1,1-dimethylethyl)-, is a substituted pyrimidine derivative with a carboxylic acid functional group at the 5-position and a tert-butyl group at the 2-position. The presence of the chloro substituent at the 4-position enhances its reactivity, making it a valuable intermediate in organic synthesis, particularly in the preparation of pharmaceuticals and agrochemicals. The tert-butyl group contributes to steric hindrance, which can influence regioselectivity in further reactions. This compound is useful in the development of heterocyclic compounds due to its structural versatility and potential for functionalization. Its stability under standard conditions ensures consistent performance in synthetic applications.
5-Pyrimidinecarboxylic acid, 4-chloro-2-(1,1-dimethylethyl)- structure
1012879-97-8 structure
Product Name:5-Pyrimidinecarboxylic acid, 4-chloro-2-(1,1-dimethylethyl)-
CAS No:1012879-97-8
MF:C9H11ClN2O2
MW:214.648841142654
CID:2105474
Update Time:2025-06-06

5-Pyrimidinecarboxylic acid, 4-chloro-2-(1,1-dimethylethyl)- Chemical and Physical Properties

Names and Identifiers

    • 2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
    • CID 83852311
    • 5-Pyrimidinecarboxylic acid, 4-chloro-2-(1,1-dimethylethyl)-
    • Inchi： 1S/C9H11ClN2O2/c1-9(2,3)8-11-4-5(7(13)14)6(10)12-8/h4H,1-3H3,(H,13,14)
    • InChI Key： CBKOQDUMDWJZGI-UHFFFAOYSA-N
    • SMILES： ClC1=C(C(=O)O)C=NC(C(C)(C)C)=N1

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 227
  • Topological Polar Surface Area: 63.1

Experimental Properties

  • Density: 1.284±0.06 g/cm3(Predicted)
  • Boiling Point: 327.8±22.0 °C(Predicted)
  • pka: 1.51±0.32(Predicted)

5-Pyrimidinecarboxylic acid, 4-chloro-2-(1,1-dimethylethyl)- Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-363156-0.05g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
0.05g
 $624.0 2025-03-18
Enamine
EN300-363156-0.1g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
0.1g
 $653.0 2025-03-18
Enamine
EN300-363156-0.25g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
0.25g
 $683.0 2025-03-18
Enamine
EN300-363156-0.5g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
0.5g
 $713.0 2025-03-18
Enamine
EN300-363156-1.0g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
1.0g
 $743.0 2025-03-18
Enamine
EN300-363156-2.5g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
2.5g
 $1454.0 2025-03-18
Enamine
EN300-363156-5.0g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
5.0g
 $2152.0 2025-03-18
Enamine
EN300-363156-10.0g
2-tert-butyl-4-chloropyrimidine-5-carboxylic acid
 1012879-97-8 95.0%
10.0g
 $3191.0 2025-03-18

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