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[ CAS No. 13466-78-9 ] {[proInfo.proName]}

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Chemical Structure| 13466-78-9
Chemical Structure| 13466-78-9
Structure of 13466-78-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13466-78-9 ]

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Product Details of [ 13466-78-9 ]

CAS No. :13466-78-9 MDL No. :MFCD00001315
Formula : C10H16 Boiling Point : -
Linear Structure Formula :C6H7C(CH3)3 InChI Key :BQOFWKZOCNGFEC-UHFFFAOYSA-N
M.W : 136.23 Pubchem ID :26049
Synonyms :
(±)-Δ3-Carene;Delta-3-Carene;(±)-3-Carene;Carene
Chemical Name :3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene

Calculated chemistry of [ 13466-78-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.22
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 4.29
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 3.42

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.049 mg/ml ; 0.00036 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0109 mg/ml ; 0.0000801 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.806 mg/ml ; 0.00592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.84

Safety of [ 13466-78-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P272-P273-P280-P301+P310-P303+P361+P353-P331-P333+P313-P362-P370+P378-P403+P235-P405-P501 UN#:2319
Hazard Statements:H225-H304-H315-H317-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 13466-78-9 ]

* 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 [ 13466-78-9 ]

[ 13466-78-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 13466-78-9 ]
  • [ 1197-01-9 ]
  • [ 81800-50-2 ]
  • [ 98-55-5 ]
  • [ 5208-37-7 ]
  • [ 67670-71-7 ]
  • [ 107493-44-7 ]
  • 2
  • [ 422-64-0 ]
  • [ 13466-78-9 ]
  • 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,2,3,3,3-pentafluoropropanoate [ No CAS ]
  • 2-(3-methylcyclohex-3-en-1-yl)propan-2-yl 2,2,3,3,3-pentafluoropropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In benzene; at 0 - 5℃; for 168h; General procedure: A solution of 5.0 g (0.037 mol) of 3-carene in 15 mL of benzene was cooled to 0°C, 4.2 g (0.037 mol) of trifluoroacetic acid was slowly added, and the mixture was kept for 7 days at 3?5°C. Samples of the reaction mixture were withdrawn intermittently and analyzed by 1H and 19F NMR. When the reaction was complete, the mixture was washed in succession with 20 mL of water, 20 mL of a 5percent solution of sodium hydrogen carbonate, and 20 mL of a 5percent solution of sodium chloride. The organic layer was dried over MgSO4 and evaporated on a rotary evaporator, and the residue was distilled under reduced pressure to isolate 3.6 g (39percent) of isomer mixture 3a/3b (1 : 0.7) as a colorless mobile liquid, bp 46?48°C (0.5 mm), nD22 = 1.4230. IR spectrum, nu, cm?1: 1776 (C=O), 1219 (C?F).
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