Home Cart 0 Sign in  
X

[ CAS No. 14001-64-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 14001-64-0
Chemical Structure| 14001-64-0
Chemical Structure| 14001-64-0
Structure of 14001-64-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 14001-64-0 ]

Related Doc. of [ 14001-64-0 ]

Alternatived Products of [ 14001-64-0 ]

Product Details of [ 14001-64-0 ]

CAS No. :14001-64-0 MDL No. :MFCD00703249
Formula : C7H10N2S Boiling Point : -
Linear Structure Formula :- InChI Key :LMTOWNMJYBIWTI-UHFFFAOYSA-N
M.W : 154.23 Pubchem ID :12343174
Synonyms :

Calculated chemistry of [ 14001-64-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.68
TPSA : 51.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.695 mg/ml ; 0.00451 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.431 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.19 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 14001-64-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14001-64-0 ]

* 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 [ 14001-64-0 ]
  • Downstream synthetic route of [ 14001-64-0 ]

[ 14001-64-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 14001-64-0 ]
  • [ 23906-13-0 ]
Reference: [1] Farmaco, Edizione Scientifica, 1983, vol. 38, # 4, p. 255 - 264
[2] Bollettino chimico farmaceutico, 2004, vol. 143, # 7, p. 275 - 279
[3] Journal of Organic Chemistry, 1959, vol. 24, p. 922,924
  • 2
  • [ 14001-64-0 ]
  • [ 62-53-3 ]
  • [ 53112-28-0 ]
Reference: [1] Journal of the Chemical Society, 1946, p. 362,365
  • 3
  • [ 14001-64-0 ]
  • [ 35144-22-0 ]
YieldReaction ConditionsOperation in experiment
73% With water; chlorine In dichloromethane at 0℃; 15.9 g (103 mmol) of 4,6-dimethyl-1-methylthiopyrimidine were introduced into 120 ml of dichloromethane and 110 ml of water..
chlorine gas was passed into saturation (yellow coloration) at 0° C.
After the conversion was complete, excess chlorine was driven out with nitrogen, the aqueous phase was extracted with dichloromethane, and the collected organic phases were dried over magnesium sulfate..
The solution was concentrated, and the product (14 g, 73percent) was crystallized by adding ether.
Melting point: 79-80° C. 1H-NMR (270 MHz): 7.2 ppm (1H, s), 3.4 (3H, s), 2.6 (6H, s).
Reference: [1] Patent: US6670367, 2003, B1, . Location in patent: Page column 15-16
[2] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2288 - 2300
[3] Journal of Medicinal Chemistry, 2004, vol. 47, # 11, p. 2776 - 2795
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 14001-64-0 ]

Sulfides

Chemical Structure| 1312095-44-5

[ 1312095-44-5 ]

(2-(Methylthio)pyrimidin-4-yl)methanamine

Similarity: 0.79

Chemical Structure| 1124-75-0

[ 1124-75-0 ]

2-(Methylthio)-4-pyrimidinecarbonitrile

Similarity: 0.77

Chemical Structure| 102921-92-6

[ 102921-92-6 ]

(2-(Methylthio)pyrimidin-4-yl)methanol

Similarity: 0.75

Chemical Structure| 24888-93-5

[ 24888-93-5 ]

6-Methyl-2-(methylthio)pyrimidin-4-amine

Similarity: 0.75

Chemical Structure| 1074-68-6

[ 1074-68-6 ]

2-(Methylthio)pyrimidine-4-carbaldehyde

Similarity: 0.75

Related Parent Nucleus of
[ 14001-64-0 ]

Pyrimidines

Chemical Structure| 35144-22-0

[ 35144-22-0 ]

4,6-Dimethyl-2-methylsulfonylpyrimidine

Similarity: 0.79

Chemical Structure| 1312095-44-5

[ 1312095-44-5 ]

(2-(Methylthio)pyrimidin-4-yl)methanamine

Similarity: 0.79

Chemical Structure| 1124-75-0

[ 1124-75-0 ]

2-(Methylthio)-4-pyrimidinecarbonitrile

Similarity: 0.77

Chemical Structure| 24888-93-5

[ 24888-93-5 ]

6-Methyl-2-(methylthio)pyrimidin-4-amine

Similarity: 0.75

Chemical Structure| 1074-68-6

[ 1074-68-6 ]

2-(Methylthio)pyrimidine-4-carbaldehyde

Similarity: 0.75