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[ CAS No. 768-95-6 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 768-95-6
Chemical Structure| 768-95-6
Structure of 768-95-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 768-95-6 ]

CAS No. :768-95-6 MDL No. :MFCD00074729
Formula : C10H16O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VLLNJDMHDJRNFK-UHFFFAOYSA-N
M.W : 152.23 Pubchem ID :64152
Synonyms :

Calculated chemistry of [ 768-95-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.04
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.14
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.12 mg/ml ; 0.00738 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 0.968 mg/ml ; 0.00636 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.35
Solubility : 6.74 mg/ml ; 0.0443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.69

Safety of [ 768-95-6 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P264-P280-P370+P378-P337+P313 UN#:1325
Hazard Statements:H315-H319-H335-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 768-95-6 ]

* 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 [ 768-95-6 ]

[ 768-95-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 768-95-6 ]
  • [ 1835-65-0 ]
  • [ 921206-52-2 ]
  • 2
  • [ 33893-89-9 ]
  • [ 768-95-6 ]
  • 2-[2-(adamantan-1-yl)-2H-tetrazol-5-yl]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With sulfuric acid; at 20℃; for 0.666667h; General procedure: Compound 3a-3j, 10 mmol, and adamantan-1-ol, 10 mmol, were dissolved in 25 mL of 94% sulfuric acid. The mixture was kept for 40 min at room temperature and poured into 150 mL of an ice-water mixture. The product was extracted with chloroform (2*20 mL), the extract was washed with a 5% aqueous solution of Na2CO3 and with water and dried over anhydrous MgSO4, and the solvent was evaporated under reduced pressure.
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