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[ CAS No. 43088-67-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 43088-67-1
Chemical Structure| 43088-67-1
Chemical Structure| 43088-67-1
Structure of 43088-67-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 43088-67-1 ]

CAS No. :43088-67-1 MDL No. :MFCD00205201
Formula : C7H5ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :UAIXPCWTEUFSNI-UHFFFAOYSA-N
M.W :184.65 Pubchem ID :290225
Synonyms :

Calculated chemistry of [ 43088-67-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.39
TPSA : 54.02 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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0727 mg/ml ; 0.000394 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0391 mg/ml ; 0.000212 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0463 mg/ml ; 0.000251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 43088-67-1 ]

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

Application In Synthesis of [ 43088-67-1 ]

* 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 [ 43088-67-1 ]
  • Downstream synthetic route of [ 43088-67-1 ]

[ 43088-67-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 43088-64-8 ]
  • [ 43088-67-1 ]
YieldReaction ConditionsOperation in experiment
39% at 110℃; for 1 h; Step 2. Preparation of 4-chloro-5-methyl-thienor2.3-dlpyrimidine; The compound, 5-methyl-thieno[2,3-d]pyrimidin-4-ol, (1.4g, 8.42mmol) prepared in the step 1 was dissolved in phosphorusoxy chloride (5ml). Thereafter, the reaction mixture was stirred at 11O0C for 1 hour. After reaction, the reaction mixture was poured into ice water and chloroform, and washed with water and saturated sodium hydrogen carbonate aqueous solution. Combined organic layer was concentrated under reduced pressure. The residue was purified by recrystallization (n-hexane and ethyl acetate) to give 590mg (yield: 39percent, yellow solid) of the target compound.[514] 1U NMR(400D, CDCI): δ 8.81 (s, IH), 7.24 (s, IH), 2.70 (s, 3H).
Reference: [1] Patent: WO2007/102679, 2007, A1, . Location in patent: Page/Page column 49
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 6, p. 1525 - 1528
  • 2
  • [ 43088-64-8 ]
  • [ 43088-67-1 ]
Reference: [1] Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1968, vol. 266, p. 1706 - 1708
[2] Tetrahedron Letters, 2010, vol. 51, # 25, p. 3269 - 3273
  • 3
  • [ 43088-42-2 ]
  • [ 43088-67-1 ]
Reference: [1] Patent: WO2007/102679, 2007, A1,
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