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[ CAS No. 86386-73-4 ] {[proInfo.proName]}

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Chemical Structure| 86386-73-4
Chemical Structure| 86386-73-4
Structure of 86386-73-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 86386-73-4 ]

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Product Details of [ 86386-73-4 ]

CAS No. :86386-73-4 MDL No. :MFCD00274549
Formula : C13H12F2N6O Boiling Point : -
Linear Structure Formula :F2C6H3C(CH2N3C2H2)2OH InChI Key :RFHAOTPXVQNOHP-UHFFFAOYSA-N
M.W : 306.27 Pubchem ID :3365
Synonyms :
UK-49858
Chemical Name :2-(2,4-Difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol

Calculated chemistry of [ 86386-73-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.23
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.71
TPSA : 81.65 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.41
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 2.08 mg/ml ; 0.0068 mol/l
Class : Soluble
Log S (Ali) : -1.63
Solubility : 7.2 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0883 mg/ml ; 0.000288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.91

Safety of [ 86386-73-4 ]

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 [ 86386-73-4 ]

* 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 [ 86386-73-4 ]

[ 86386-73-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 86386-73-4 ]
  • [ 6086-21-1 ]
  • [ 1449785-88-9 ]
  • 2
  • [ 3081-61-6 ]
  • [ 86386-73-4 ]
  • L-theanine fluconazole cocrystal [ No CAS ]
YieldReaction ConditionsOperation in experiment
In water; isopropyl alcohol; 0.355 g of fluconazole (1 .159 mmol) and 0.204 g of L-<strong>[3081-61-6]theanine</strong> (1 .171 mmol) were weighed directly into the bowl of an agate mortar, and wetted with 70% isopropanol to form a moderately thick slurry. The slurry was thoroughly ground at the time of mixing, and then periodically re-ground until the contents were dry. The XRPD pattern of the product is shown in Figure 18a, while the FTIR spectrum is shown in Figure 18b. The DSC melting endotherm of the product was characterized by a peak maximum at 102C.
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