Home Cart 0 Sign in  
X

[ CAS No. 74840-34-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 74840-34-9
Chemical Structure| 74840-34-9
Chemical Structure| 74840-34-9
Structure of 74840-34-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 74840-34-9 ]

Related Doc. of [ 74840-34-9 ]

Alternatived Products of [ 74840-34-9 ]

Product Details of [ 74840-34-9 ]

CAS No. :74840-34-9 MDL No. :MFCD06643376
Formula : C6H5ClN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MYNMNRVNVCHWIT-UHFFFAOYSA-N
M.W : 204.63 Pubchem ID :13857587
Synonyms :

Calculated chemistry of [ 74840-34-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.72
TPSA : 88.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.986 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.202 mg/ml ; 0.000988 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.46 mg/ml ; 0.00714 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 74840-34-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 74840-34-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 74840-34-9 ]
  • Downstream synthetic route of [ 74840-34-9 ]

[ 74840-34-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 74840-34-9 ]
  • [ 55084-66-7 ]
Reference: [1] Patent: CN107312012, 2017, A, . Location in patent: Paragraph 0026-0027
  • 2
  • [ 5909-24-0 ]
  • [ 74840-34-9 ]
Reference: [1] MedChemComm, 2015, vol. 6, # 9, p. 1693 - 1697
[2] Patent: US2008/114007, 2008, A1, . Location in patent: Page/Page column 82
  • 3
  • [ 74840-34-9 ]
  • [ 66116-82-3 ]
Reference: [1] MedChemComm, 2015, vol. 6, # 9, p. 1693 - 1697
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 74840-34-9 ]

Chlorides

Chemical Structure| 5909-24-0

[ 5909-24-0 ]

Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate

Similarity: 0.94

Chemical Structure| 313339-35-4

[ 313339-35-4 ]

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid

Similarity: 0.87

Chemical Structure| 66116-82-3

[ 66116-82-3 ]

1-(4-Chloro-2-(methylthio)pyrimidin-5-yl)ethanone

Similarity: 0.78

Chemical Structure| 61727-34-2

[ 61727-34-2 ]

Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate

Similarity: 0.77

Chemical Structure| 33097-11-9

[ 33097-11-9 ]

4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde

Similarity: 0.76

Carboxylic Acids

Chemical Structure| 313339-35-4

[ 313339-35-4 ]

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid

Similarity: 0.87

Chemical Structure| 397308-78-0

[ 397308-78-0 ]

4-Hydroxy-2-(methylthio)pyrimidine-5-carboxylic acid

Similarity: 0.74

Chemical Structure| 771-81-3

[ 771-81-3 ]

4-Amino-2-(methylthio)pyrimidine-5-carboxylic acid

Similarity: 0.70

Chemical Structure| 87600-98-4

[ 87600-98-4 ]

4,6-Dichloro-5-pyrimidinecarboxylic acid

Similarity: 0.67

Chemical Structure| 4595-61-3

[ 4595-61-3 ]

Pyrimidine-5-carboxylic acid

Similarity: 0.59

Sulfides

Chemical Structure| 5909-24-0

[ 5909-24-0 ]

Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate

Similarity: 0.94

Chemical Structure| 313339-35-4

[ 313339-35-4 ]

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid

Similarity: 0.87

Chemical Structure| 66116-82-3

[ 66116-82-3 ]

1-(4-Chloro-2-(methylthio)pyrimidin-5-yl)ethanone

Similarity: 0.78

Chemical Structure| 61727-34-2

[ 61727-34-2 ]

Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate

Similarity: 0.77

Chemical Structure| 38275-41-1

[ 38275-41-1 ]

Methyl 2-(methylthio)pyrimidine-5-carboxylate

Similarity: 0.77

Related Parent Nucleus of
[ 74840-34-9 ]

Pyrimidines

Chemical Structure| 5909-24-0

[ 5909-24-0 ]

Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate

Similarity: 0.94

Chemical Structure| 313339-35-4

[ 313339-35-4 ]

4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxylic acid

Similarity: 0.87

Chemical Structure| 66116-82-3

[ 66116-82-3 ]

1-(4-Chloro-2-(methylthio)pyrimidin-5-yl)ethanone

Similarity: 0.78

Chemical Structure| 61727-34-2

[ 61727-34-2 ]

Ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)acetate

Similarity: 0.77

Chemical Structure| 38275-41-1

[ 38275-41-1 ]

Methyl 2-(methylthio)pyrimidine-5-carboxylate

Similarity: 0.77