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[ CAS No. 14080-51-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 14080-51-4
Chemical Structure| 14080-51-4
Structure of 14080-51-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14080-51-4 ]

CAS No. :14080-51-4 MDL No. :MFCD00706455
Formula : C5H6N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :WHZIZZOTISTHCT-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :699495
Synonyms :

Calculated chemistry of [ 14080-51-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.82
TPSA : 97.35 ?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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.55 mg/ml ; 0.032 mol/l
Class : Very soluble
Log S (Ali) : -2.3
Solubility : 0.711 mg/ml ; 0.005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.87
Solubility : 19.1 mg/ml ; 0.134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 14080-51-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P280-P301+P310-P302+P352-P305+P351+P338 UN#:2811
Hazard Statements:H301-H317-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 14080-51-4 ]

* 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.

  • Downstream synthetic route of [ 14080-51-4 ]

[ 14080-51-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 64175-51-5 ]
  • [ 14080-51-4 ]
  • [ 1308685-85-9 ]
YieldReaction ConditionsOperation in experiment
29% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; for 18h; General procedure: A mixture 2-amino-4,5-dimethylthiophene-3-carboxamide (340 mg, 2 mmol), 2-(1-naphthalen-1-yl)acetic acid (372 mg, 2 mol), EDC (458 mg, 2.4 mmol), HOBt (324 mg, 2.4 mmol), DIEA ( 1.1 mL, 6 mmol) in DMF (10 mL) was stirred at room temperature for 18 h. The reaction mixture was poured into 100 mL of water then extracted with ethyl acetate (150 mL). The organic layer was washed with saturated NaHCO3 solution (3 x 50 mL), brine (3 x 50 mL), water (3 x 50 mL) respectively. The ethyl acetate layer was dried over MgSO4 and concentrated. The residue was chromatographed over silica gel (30 to 40% ethyl acetate in haxane) to afford compound 1 (277 mg, 41%).
  • 2
  • [ 943835-77-6 ]
  • [ 14080-51-4 ]
  • 6-(5-fluoro-2-(phenylethynyl)benzyl)-2-(5-fluoro-2-(phenylethynyl)phenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ No CAS ]
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