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[ CAS No. 13623-25-1 ] {[proInfo.proName]}

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Chemical Structure| 13623-25-1
Chemical Structure| 13623-25-1
Structure of 13623-25-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13623-25-1 ]

CAS No. :13623-25-1 MDL No. :MFCD00021232
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UJGDLLGKMWVCPT-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :334036
Synonyms :

Calculated chemistry of [ 13623-25-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.98
TPSA : 26.3 ?2

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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 1.06 mg/ml ; 0.00657 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 2.54 mg/ml ; 0.0157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0948 mg/ml ; 0.000585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 13623-25-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13623-25-1 ]

* 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.

  • Downstream synthetic route of [ 13623-25-1 ]

[ 13623-25-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 15893-42-2 ]
  • [ 13623-25-1 ]
  • 2
  • [ 13623-25-1 ]
  • chromic acid [ No CAS ]
  • [ 1885-13-8 ]
  • 3
  • [ 13623-25-1 ]
  • [ 59878-57-8 ]
  • 1-(Cyclopropylcarbonyl)-4-(6-methoxy-indan-1-yl)piperazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; sodium borohydrid;titanium(IV) isopropylate; In ethanol; Example 15 1-Cyclopropylcarbonyl-4-(6-methoxy-indan-1-yl)piperazine An intimate mixture of 6-methoxy-1-indanone (1.6 g, 10 mmol), 1-cyclopropanecarbonylpiperazine (1.5 g, 10 mmol) and titanium(IV) isopropoxide (4 mL, 12 mmol) was heated on the steam bath for 10 minutes. Additional titanium isopropoxide (1 mL, 3 mmol) was added and the mixture stirred for 20 hr. The material was dissolved in ethanol and sodium borohydride added (0.9 g, 22 mmol). After stirring for 1 hr the solution was heated to reflux and more sodium borohydride (0.9 g, 22 mmol) added. When solution had occurred 15% NaOH solution (50 mL) was added. The insoluble material was removed and discarded. The solution was concentrated in vacuo and the residue mixed with ether. The mixture was washed with water and 1N HCl solution. The acid washes were made basic and the mixture was extracted with ether to give the product as an oil which was converted to the fumarate salt and crystallized from acetone to give the salt (1.8 g).
  • 4
  • [ 13623-25-1 ]
  • [ 39989-39-4 ]
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