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[ CAS No. 145733-36-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 145733-36-4
Chemical Structure| 145733-36-4
Structure of 145733-36-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 145733-36-4 ]

CAS No. :145733-36-4 MDL No. :MFCD00865905
Formula : C23H21N7O Boiling Point : -
Linear Structure Formula :- InChI Key :ADXGNEYLLLSOAR-UHFFFAOYSA-N
M.W : 411.46 Pubchem ID :60919
Synonyms :
WAY-ANA 756

Calculated chemistry of [ 145733-36-4 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 120.06
TPSA : 100.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 4.22
Consensus Log Po/w : 3.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.0101 mg/ml ; 0.0000245 mol/l
Class : Moderately soluble
Log S (Ali) : -4.85
Solubility : 0.00583 mg/ml ; 0.0000142 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.44
Solubility : 0.00000148 mg/ml ; 0.0000000036 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.19

Safety of [ 145733-36-4 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H228-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 145733-36-4 ]

* 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 [ 145733-36-4 ]
  • Downstream synthetic route of [ 145733-36-4 ]

[ 145733-36-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 149049-80-9 ]
  • [ 145733-36-4 ]
YieldReaction ConditionsOperation in experiment
40% With potassium hydroxide; methanesulfonic acid In water; toluene Step 6) 2,4-Dimethyl-5,6,8-trihydro-8-[[2'-(1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one
A mixture of 2,4-dimethyl-5,6,8-trihydro-8-[[2'-(1-tert-butyl-1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one (200 mg, 0.428 mmol), methanesulfonic acid (280 mL, 4.28 mmol), and toluene (4 mL) was heated under reflux for 18 h.
The mixture was concentrated, and water (2 mL) and 1N KOH (4.5 mL) were added to give a solution of pH 8.
The mixture was extracted with EtOAc to remove unreacted starting material, and the aqueous phase was acidified to pH 5 with 1N HCl to give a gummy precipitate.
The precipitate was extracted into EtOAc, and the solution was dried (MgSO4) and concentrated to give a colorless oil.
Trituration with acetone/ether gave 70 mg (40percent) of product as a white solid, mp 197°-198° C.
1 H NMR (DMSO-d6): d 2.35 (s, 3H), 2.42 (s, 3H), 2.72 (t, J=7.2 Hz, 2H), 2.87 (t, J=7.2 Hz, 2H), 5.17 (s, 2H), 6.99 (d, J=8.2 Hz, 2H), 7.18 (d, J=8.2 Hz, 2H), 7.54 (m, 2H), 7.65 (m, 2H).
IR (KBr, cm-1): 1710 (C=O).
40% With potassium hydroxide; methanesulfonic acid In water; toluene Step 6
2,4-Dimethyl-5,6,8-trihydro-8-[[2'-(1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one
A mixture of 2,4-dimethyl-5,6,8-trihydro-8-[[2'-(1-tert-butyl-1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one (200 mg, 0.428 mmol), methanesulfonic acid (280 μL, 4.28 mmol), and toluene (4 mL) was heated under reflux for 18 h.
The mixture was concentrated, and water (2 mL) and 1N KOH (4.5 mL) were added to give a solution of pH 8.
The mixture was extracted with EtOAc to remove unreacted starting material, and the aqueous phase was acidified to pH 5 with 1N HCl to give a gummy precipitate.
The precipitate was extracted into EtOAc, and the solution was dried (MgSO4) and concentrated to give a colorless oil.
Trituration with acetone/ether gave 70 mg (40percent) of product as a white solid, mp 197°-198° C.
1 H NMR (DMSO-d6): δ 2.35 (s, 3H), 2.42 (s, 3H), 2.72 (t, J=7.2 Hz, 2H), 2.87 (t, J=7.2 Hz, 2H), 5.17 (s, 2H), 6.99 (d, J=8.2 Hz, 2H), 7.18 (d, J=8.2 Hz, 2H), 7.54 (m, 2H), 7.65 (m, 2H).
IR (KBr, cm-1): 1710 (C=O).
Reference: [1] Patent: US5256654, 1993, A,
[2] Patent: US5149699, 1992, A,
  • 2
  • [ 153042-17-2 ]
  • [ 145733-36-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 4, p. 542 - 550
  • 3
  • [ 22814-39-7 ]
  • [ 145733-36-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 4, p. 542 - 550
  • 4
  • [ 22814-29-5 ]
  • [ 145733-36-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 4, p. 542 - 550
  • 5
  • [ 145733-62-6 ]
  • [ 145733-36-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 4, p. 542 - 550
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