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[ CAS No. 19225-92-4 ] {[proInfo.proName]}

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Chemical Structure| 19225-92-4
Chemical Structure| 19225-92-4
Structure of 19225-92-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19225-92-4 ]

CAS No. :19225-92-4 MDL No. :MFCD00234119
Formula : C5H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VYEGAEUUQMJXTM-UHFFFAOYSA-N
M.W : 130.58 Pubchem ID :736536
Synonyms :

Calculated chemistry of [ 19225-92-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.25
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 6.2 mg/ml ; 0.0475 mol/l
Class : Very soluble
Log S (Ali) : -0.38
Solubility : 54.2 mg/ml ; 0.415 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.78
Solubility : 2.16 mg/ml ; 0.0166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 19225-92-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19225-92-4 ]

* 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 [ 19225-92-4 ]
  • Downstream synthetic route of [ 19225-92-4 ]

[ 19225-92-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 19225-92-4 ]
  • [ 1739-84-0 ]
Reference: [1] Chemische Berichte, 1924, vol. 57, p. 956
  • 2
  • [ 17334-08-6 ]
  • [ 19225-92-4 ]
YieldReaction ConditionsOperation in experiment
100% at 0 - 70℃; for 20 h; To 1.12 g of 1-methyl-2-imidazolemethanol are added dropwise 1.8 ml of thionyl chloride at 0° C.
After 18 hours at 20° C., the mixture is heated at 70° C. for 2 hours.
The reaction medium is concentrated to give the expected product quantitatively.
1H NMR δ in ppm (DMSO d6): 3.90 (s, 3H); 5.22 (s, 2H); 5.36 (t, 1H); 7.77 (d, 1H); 7.80 (d, 1H).
67% With thionyl chloride In chloroform for 3 h; Heating / reflux ^-ChloromethyM-methyl-I H-imidazole] (14)To a solution of compound 13 (250 mg, 2.23 mmol) in chloroform (5 mL) was added thionyl chloride (500 mg, 4.20 mmol) and refluxed for 3 h. The reaction mixture was allowed to come to room temperature and concentrated. The reaction mixture was diluted with diethyl ether (30 mL) and concentrated. The crude product 14 (200 mg, 67percent) was characterized by GC-MS and it was used as such for the next step.
Reference: [1] Patent: US2007/185136, 2007, A1, . Location in patent: Page/Page column 67
[2] Patent: WO2007/42545, 2007, A1, . Location in patent: Page/Page column 18
[3] Journal of the Chemical Society, 1957, p. 3305
[4] Patent: US4746669, 1988, A,
[5] Patent: WO2016/92326, 2016, A1, . Location in patent: Paragraph 00802
  • 3
  • [ 616-47-7 ]
  • [ 17334-08-6 ]
  • [ 19225-92-4 ]
Reference: [1] Patent: US4435412, 1984, A,
  • 4
  • [ 19225-92-4 ]
  • [ 17334-08-6 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 1139 - 1143
  • 5
  • [ 19225-92-4 ]
  • [ 17334-08-6 ]
Reference: [1] Canadian Journal of Chemistry, 1989, vol. 67, p. 1139 - 1143
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