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[ CAS No. 127294-73-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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| 127294-73-9
Chemical Structure| 127294-73-9
Structure of 127294-73-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 127294-73-9 ]

CAS No. :127294-73-9 MDL No. :MFCD03093369
Formula : C5H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PEUGKEHLRUVPAN-RXMQYKEDSA-N
M.W : 100.16 Pubchem ID :667606
Synonyms :

Calculated chemistry of [ 127294-73-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.46
TPSA : 38.05 ?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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : -0.59
Log Po/w (WLOGP) : -0.68
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.09
Solubility : 81.5 mg/ml ; 0.814 mol/l
Class : Very soluble
Log S (Ali) : 0.26
Solubility : 183.0 mg/ml ; 1.83 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.65
Solubility : 22.4 mg/ml ; 0.223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 127294-73-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3259
Hazard Statements:H302-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 127294-73-9 ]

* 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 [ 127294-73-9 ]

[ 127294-73-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 127294-73-9 ]
  • [ 853029-57-9 ]
  • Linagliptin [ No CAS ]
YieldReaction ConditionsOperation in experiment
17.6 g With potassium carbonate; at 95℃; for 8h; 1 -[(4-Methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1 -yl)-8-bromoxanthine (20 gm) and methyl isobutyl ketone (MIBK 200 mL) were charged into a 1000 mL round bottomed flask equipped with a mechanical stirrer. Potassium carbonate (18.3 gm) and (R)-piperidine-3-amine (1 1 .5 gm) were added to the reaction mixture at room temperature. The reaction mixture was heated to 95 C and maintained at that temperature for 8 hours. The reaction mixture was cooled to room temperature and filtered and washed with MIBK (40 mL). The filtrate was charged into another flask and added 10% aqueous acetic acid solution and stirred for one hour at room temperature. The aqueous layer was separated and washed with 60 mL of dichloromethane. The aqueous layer was charged into another flask and 200 mL of dichloromethane and 100 mL of aqueous sodium hydroxide solution (16 gm of sodium hydroxide in 100 mL of water) was added drop-wise at room temperature. The mixture was stirred for one hour at room temperature and the organic layer was separated and the aqueous layer was extracted with 100 ml of dichloromethane. Combined the organic layers and evaporated under vacuum at below 45 C. Hexane (100 mL) was added to the residue and stirred for 3 hours at 30 C. Filtered the compound and washed with Hexane (40 mL) and dried the compound at below 60C under vacuum to give 17.6 gm of Linagliptin. PXRD pattern: Fig. 2, Purity: 98.92%
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