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[ CAS No. 770-71-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 770-71-8
Chemical Structure| 770-71-8
Chemical Structure| 770-71-8
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Product Details of [ 770-71-8 ]

CAS No. :770-71-8 MDL No. :MFCD00074751
Formula : C11H18O Boiling Point : -
Linear Structure Formula :- InChI Key :MDVGOOIANLZFCP-UHFFFAOYSA-N
M.W : 166.26 Pubchem ID :64556
Synonyms :

Calculated chemistry of [ 770-71-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.55
TPSA : 20.23 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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.746 mg/ml ; 0.00448 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.504 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.84 mg/ml ; 0.0171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.79

Safety of [ 770-71-8 ]

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

Application In Synthesis of [ 770-71-8 ]

* 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 [ 770-71-8 ]
  • Downstream synthetic route of [ 770-71-8 ]

[ 770-71-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 770-71-8 ]
  • [ 4942-47-6 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1964, vol. 34, p. 580 - 584[2] Zhurnal Obshchei Khimii, 1964, vol. 34, # 2, p. 579 - 584
  • 2
  • [ 770-71-8 ]
  • [ 23074-42-2 ]
  • [ 5511-18-2 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 33, p. 4378 - 4381
  • 3
  • [ 770-71-8 ]
  • [ 38584-37-1 ]
  • [ 42711-75-1 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: at 20℃; for 1 h;
Stage #2: With hydrazine hydrate In butan-1-ol for 3 h; Reflux
General procedure: Adamantan-1-ylmethanol 1a-1d was added in portions over 5-10 min with vigorous stirring to fuming nitricacid at 15-20 °C. The resulting solution was vigorously stirred for 1 h at 20 °C and poured onto 500 g of crushed ice. The product was extracted into butan-1-ol (6 mL), the organic layer was separated, 20 mL of hydrazine hydrate was added, and the mixture was refluxed for 3 h. The mixture was cooled, diluted with 10 mL of butan-1-ol, and washed with water (2 ×20 mL), 5percent aqueous potassium hydroxide (3 × 15 mL), and water again (2 × 10 mL). The organic phase was dried and evaporated under reduced pressure, and the residue was recrystallized from toluene. The alkaline washings were acidified with aqueous HCl, and the precipitate of 3-hydroxyadamantane-1-carboxylic acid 5a-5d was filtered off. (3-Hydroxyadamantan-1-yl)methanol (4a) was synthesized from 2 g (0.012 mol) of 1a and 20 mL of fuming nitric acid. Yield 1.6 g (75percent), mp 140-142 °C; published data [50]: mp 139-141 °C. 3-Hydroxyadamantane-1-carboxylic acid (5a).Yield 0.18 g (8percent), mp 203-205 °C; published data [64]: mp 202-203 °C.
Reference: [1] Russian Journal of Organic Chemistry, 2018, vol. 54, # 9, p. 1294 - 1300[2] Zh. Org. Khim., 2018, vol. 54, # 9, p. 1283 - 1289,8
  • 4
  • [ 770-71-8 ]
  • [ 38584-37-1 ]
Reference: [1] Russian Journal of Organic Chemistry, 1993, vol. 29, # 7.1, p. 1126 - 1131[2] Zhurnal Organicheskoi Khimii, 1993, vol. 29, # 7, p. 1358 - 1364
[3] Russian Journal of Organic Chemistry, 2018, vol. 54, # 9, p. 1294 - 1300[4] Zh. Org. Khim., 2018, vol. 54, # 9, p. 1283 - 1289,8
  • 5
  • [ 770-71-8 ]
  • [ 38584-37-1 ]
  • [ 42711-75-1 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: at 20℃; for 1 h;
Stage #2: With hydrazine hydrate In butan-1-ol for 3 h; Reflux
General procedure: Adamantan-1-ylmethanol 1a-1d was added in portions over 5-10 min with vigorous stirring to fuming nitricacid at 15-20 °C. The resulting solution was vigorously stirred for 1 h at 20 °C and poured onto 500 g of crushed ice. The product was extracted into butan-1-ol (6 mL), the organic layer was separated, 20 mL of hydrazine hydrate was added, and the mixture was refluxed for 3 h. The mixture was cooled, diluted with 10 mL of butan-1-ol, and washed with water (2 ×20 mL), 5percent aqueous potassium hydroxide (3 × 15 mL), and water again (2 × 10 mL). The organic phase was dried and evaporated under reduced pressure, and the residue was recrystallized from toluene. The alkaline washings were acidified with aqueous HCl, and the precipitate of 3-hydroxyadamantane-1-carboxylic acid 5a-5d was filtered off. (3-Hydroxyadamantan-1-yl)methanol (4a) was synthesized from 2 g (0.012 mol) of 1a and 20 mL of fuming nitric acid. Yield 1.6 g (75percent), mp 140-142 °C; published data [50]: mp 139-141 °C. 3-Hydroxyadamantane-1-carboxylic acid (5a).Yield 0.18 g (8percent), mp 203-205 °C; published data [64]: mp 202-203 °C.
Reference: [1] Russian Journal of Organic Chemistry, 2018, vol. 54, # 9, p. 1294 - 1300[2] Zh. Org. Khim., 2018, vol. 54, # 9, p. 1283 - 1289,8
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