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1193-21-1 | Pyrimidine, 4,6-dichloro-
CAS No: 1193-21-1 Catalog No: AG000IJB MDL No:MFCD00006109
Product Description
Catalog Number:
AG000IJB
Chemical Name:
Pyrimidine, 4,6-dichloro-
CAS Number:
1193-21-1
Molecular Formula:
C4H2Cl2N2
Molecular Weight:
148.9781
MDL Number:
MFCD00006109
IUPAC Name:
4,6-dichloropyrimidine
InChI:
InChI=1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H
InChI Key:
XJPZKYIHCLDXST-UHFFFAOYSA-N
SMILES:
Clc1ncnc(c1)Cl
EC Number:
214-770-2
NSC Number:
37530
Properties
Complexity:
70.4
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.96g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
148.974g/mol
Monoisotopic Mass:
147.96g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
25.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing. | Journal of medicinal chemistry 20111222 |
| Molecular structure, harmonic and anharmonic frequency calculations of 2,4-dichloropyrimidine and 4,6-dichloropyrimidine by HF and density functional methods. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110501 |
| Expanding the diversity of allosteric bcr-abl inhibitors. | Journal of medicinal chemistry 20101014 |
| meso-Pyrimidinyl-substituted A2B- and A3-corroles. | The Journal of organic chemistry 20100319 |
| Synthesis and highly selective bromination of Azacalix[4]pyrimidine macrocycles. | The Journal of organic chemistry 20100205 |
| 1,4-Bis(6-chloro-pyrimidin-4-yl-oxy)benzene. | Acta crystallographica. Section E, Structure reports online 20090201 |
| Comparative computational and experimental study on the thermochemistry of the chloropyrimidines. | The journal of physical chemistry. B 20070201 |
| Allosteric inhibitors of Bcr-abl-dependent cell proliferation. | Nature chemical biology 20060201 |
| 5-Pyrimidylboronic acid and 2-methoxy-5-pyrimidylboronic acid: new heteroarylpyrimidine derivatives via Suzuki cross-coupling reactions. | Organic & biomolecular chemistry 20040321 |
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