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[ CAS No. 27115-74-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27115-74-8
Chemical Structure| 27115-74-8
Structure of 27115-74-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27115-74-8 ]

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Product Details of [ 27115-74-8 ]

CAS No. :27115-74-8 MDL No. :MFCD00466388
Formula : C5H9N3S Boiling Point : -
Linear Structure Formula :- InChI Key :IGBPZWZBEPBBTR-UHFFFAOYSA-N
M.W : 143.21 Pubchem ID :147151
Synonyms :

Calculated chemistry of [ 27115-74-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.6
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.89
TPSA : 80.04 ?2

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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 0.14
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 2.19 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (Ali) : -2.46
Solubility : 0.501 mg/ml ; 0.0035 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.36
Solubility : 6.24 mg/ml ; 0.0436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 27115-74-8 ]

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 [ 27115-74-8 ]

* 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.

  • Downstream synthetic route of [ 27115-74-8 ]

[ 27115-74-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 27115-74-8 ]
  • [ 1309774-03-5 ]
  • N-(7-bromo-1,5-naphthyridin-2-yl)-5-isopropyl-1,3,4-thiadiazole-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.21 g With potassium carbonate; In dimethyl sulfoxide; at 130℃; for 2h; 0120-1 A mixture of <strong>[1309774-03-5]7-bromo-2-chloro-1,5-naphthyridine</strong> (2.01 g), 5-isopropyl-1,3,4-thiadiazole-2-amine (1.18 g), and potassium carbonate (1.71 g) in dimethylsulfoxide (16 mL) was stirred at 130 C. for 2 hours. After the obtained reaction mixture was cooled to room temperature, the solid matter was collected by filtration, thereby obtaining N-(7-bromo-1,5-naphthyridin-2-yl)-5-isopropyl-1,3,4-thiadiazole-2-amine (2.21 g). MS m/z (M+H): 351.
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