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[ CAS No. 17768-36-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17768-36-4
Chemical Structure| 17768-36-4
Chemical Structure| 17768-36-4
Structure of 17768-36-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17768-36-4 ]

CAS No. :17768-36-4 MDL No. :MFCD00167797
Formula : C12H18O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JFMDWSCOQLUOCZ-UHFFFAOYSA-N
M.W : 210.27 Pubchem ID :429307
Synonyms :

Calculated chemistry of [ 17768-36-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.17
TPSA : 57.53 Ų

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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 2.1 mg/ml ; 0.00998 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.86 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.38
Solubility : 8.85 mg/ml ; 0.0421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.15

Safety of [ 17768-36-4 ]

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

Application In Synthesis of [ 17768-36-4 ]

* 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 [ 17768-36-4 ]
  • Downstream synthetic route of [ 17768-36-4 ]

[ 17768-36-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 75-35-4 ]
  • [ 281-23-2 ]
  • [ 17768-28-4 ]
  • [ 17768-36-4 ]
  • [ 4942-47-6 ]
Reference: [1] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 7.2, p. 1612 - 1615,1244 - 1246
[2] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 7.2, p. 1612 - 1615,1244 - 1246
[3] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 7.2, p. 1612 - 1615,1244 - 1246
  • 2
  • [ 4942-47-6 ]
  • [ 17768-36-4 ]
YieldReaction ConditionsOperation in experiment
76% at 25 - 30℃; General procedure: Adamantane carboxylic acid 1a–1s or 3, 0.5 g, wasadded in portions under vigorous stirring and cooling to a mixture of 2.5, 3, or 7 equiv of MnO2 and 2.5–14 mL of 93percent H2SO4, maintaining the temperature within 25-30°C. The mixture was kept for 0.5–24 h at that temperature and treated with cold water on coolingwith an ice bath. The precipitate was filtered off andwashed with a small amount of water and butan-1-ol. The products were extracted with butan-1-ol (5 ×2 mL). In the isolation of 2j–2l and 2q–2s, the mixture was adjusted to pH 3–4 with 30percent aqueous sodium hydroxide prior to extraction. The organic phases werecombined, washed with water, a solution of sodiumhydrogen carbonate, and water again, and dried byazeotropic distillation. The solvent was removed under reduced pressure on a rotary evaporator, and the product was purified by recrystallization.
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 6, p. 785 - 790[2] Zh. Org. Khim., 2016, vol. 52, # 6, p. 800 - 805,6
[3] Chemische Berichte, 1968, vol. 101, p. 564 - 573
[4] Chemische Berichte, 1968, vol. 101, p. 564 - 573
[5] Russian Journal of Organic Chemistry, 2017, vol. 53, # 7, p. 971 - 976[6] Zh. Org. Khim., 2017, vol. 53, # 7, p. 959 - 964,5
  • 3
  • [ 56531-58-9 ]
  • [ 17768-36-4 ]
YieldReaction ConditionsOperation in experiment
80% at 25 - 30℃; General procedure: Adamantane carboxylic acid 1a–1s or 3, 0.5 g, wasadded in portions under vigorous stirring and cooling to a mixture of 2.5, 3, or 7 equiv of MnO2 and 2.5–14 mL of 93percent H2SO4, maintaining the temperature within 25-30°C. The mixture was kept for 0.5–24 h at that temperature and treated with cold water on coolingwith an ice bath. The precipitate was filtered off andwashed with a small amount of water and butan-1-ol. The products were extracted with butan-1-ol (5 ×2 mL). In the isolation of 2j–2l and 2q–2s, the mixture was adjusted to pH 3–4 with 30percent aqueous sodium hydroxide prior to extraction. The organic phases werecombined, washed with water, a solution of sodiumhydrogen carbonate, and water again, and dried byazeotropic distillation. The solvent was removed under reduced pressure on a rotary evaporator, and the product was purified by recrystallization.
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 6, p. 785 - 790[2] Zh. Org. Khim., 2016, vol. 52, # 6, p. 800 - 805,6
  • 4
  • [ 144152-49-8 ]
  • [ 17768-36-4 ]
Reference: [1] Russian Journal of Organic Chemistry, 2017, vol. 53, # 7, p. 971 - 976[2] Zh. Org. Khim., 2017, vol. 53, # 7, p. 959 - 964,5
  • 5
  • [ 81918-19-6 ]
  • [ 17768-36-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 1, p. 67 - 73
  • 6
  • [ 768-90-1 ]
  • [ 17768-36-4 ]
Reference: [1] Chemische Berichte, 1968, vol. 101, p. 564 - 573
[2] Chemische Berichte, 1968, vol. 101, p. 564 - 573
  • 7
  • [ 768-95-6 ]
  • [ 17768-36-4 ]
Reference: [1] Chemische Berichte, 1968, vol. 101, p. 564 - 573
[2] Chemische Berichte, 1968, vol. 101, p. 564 - 573
  • 8
  • [ 17768-34-2 ]
  • [ 17768-36-4 ]
Reference: [1] Chemische Berichte, 1968, vol. 101, p. 564 - 573
  • 9
  • [ 75-35-4 ]
  • [ 281-23-2 ]
  • [ 17768-28-4 ]
  • [ 17768-36-4 ]
  • [ 4942-47-6 ]
Reference: [1] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 7.2, p. 1244 - 1246[2] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1992, # 7, p. 1612 - 1615
[3] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 7.2, p. 1244 - 1246[4] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1992, # 7, p. 1612 - 1615
[5] Bull. Russ. Acad. Sci. Div. Chem. Sci. (Engl. Transl.), 1992, vol. 41, # 7.2, p. 1244 - 1246[6] Izvestiya Akademi Nauk, Seriya Khimicheskaya, 1992, # 7, p. 1612 - 1615
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