Cas no 80121-65-9 (1,3-Bis(2-hydroxyethyl)adamantane)

1,3-Bis(2-hydroxyethyl)adamantane structure
80121-65-9 structure
Product Name:1,3-Bis(2-hydroxyethyl)adamantane
CAS No:80121-65-9
MF:C14H24O2
MW:224.339164733887
MDL:MFCD00193074
CID:94245
PubChem ID:2829880
Update Time:2024-10-27

1,3-Bis(2-hydroxyethyl)adamantane Chemical and Physical Properties

Names and Identifiers

    • 2,2'-(Adamantane-1,3-diyl)diethanol
    • 1,3-Bis(2-hydroxyethyl)adamantane
    • Tricyclo[3.3.1.1(3,7)]decane-1,3-diethanol
    • AKOS040768337
    • FT-0652097
    • DTXSID00385263
    • AMY18562
    • A839842
    • SR-01000391895-1
    • AS-62306
    • 2,2'-(ADAMANTANE-1,3-DIYL)BIS(ETHAN-1-OL)
    • 2-[3-(2-hydroxyethyl)-1-adamantyl]ethanol
    • IDI1_019027
    • SCHEMBL602384
    • IFLab1_000039
    • 2,2'-tricyclo[3.3.1.1~3,7~]decane-1,3-diyldiethanol
    • AKOS001592549
    • 80121-65-9
    • 2-[3-(2-hydroxyethyl)adamantan-1-yl]ethan-1-ol
    • W17235
    • VU0005798-2
    • AC-32094
    • HMS1412B17
    • IDI1_008258
    • 2-(3-(2-HYDROXY-ETHYL)-ADAMANTAN-1-YL)-ETHANOL
    • 2,2'-((1s,3s,5r,7r)-adamantane-1,3-diyl)bis(ethan-1-ol)
    • Oprea1_606576
    • CS-0317159
    • IFLab2_000001
    • F0035-0169
    • 2,2'-(Tricyclo[3.3.1.1~3,7~]decane-1,3-diyl)di(ethan-1-ol)
    • SR-01000391895
    • CBDivE_014522
    • 2,2′-(Adamantane-1,3-diyl)diethanol
    • ALBB-035168
    • 1,3-adamantanediethanol
    • MDL： MFCD00193074
    • Inchi： 1S/C14H24O2/c15-3-1-13-6-11-5-12(7-13)9-14(8-11,10-13)2-4-16/h11-12,15-16H,1-10H2
    • InChI Key： VUROTIPIKUBXPR-UHFFFAOYSA-N
    • SMILES： OCCC12CC3(CC(CC(C3)C1)C2)CCO

Computed Properties

  • Exact Mass: 224.17772
  • Monoisotopic Mass: 224.178
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 236
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.9
  • Topological Polar Surface Area: 40.5A^2

Experimental Properties

  • Density: 1.126
  • Melting Point: 117-118 oC
  • Boiling Point: 351.2 °C at 760 mmHg
  • Flash Point: 163.6 °C
  • PSA: 40.46
  • LogP: 2.33780

1,3-Bis(2-hydroxyethyl)adamantane Pricemore >>

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1,3-Bis(2-hydroxyethyl)adamantane Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Ethanol
2.1 Reagents: Lithium aluminum hydride Solvents: Diethyl ether
Reference
A convenient synthesis of 1,3-divinyladamantane
Majerski, Zdenko; et al, Synthetic Communications, 1986, 16(1), 51-6

Production Method 2

Reaction Conditions
1.1 Reagents: Hydrogen ion ;  reflux
2.1 Reagents: (T-4)-Trihydro(tetrahydrofuran)boron Solvents: Tetrahydrofuran ;  < 1 h, -5 - 0 °C; 1 h, -5 - 0 °C; 48 h, rt
2.2 Reagents: Sodium hydroxide Solvents: Water
Reference
An adamantane-based disubstituted binding motif with picomolar dissociation constants for cucurbit[n]urils in water and related quaternary assemblies
Babjakova, E.; et al, RSC Advances, 2016, 6(107), 105146-105153

Production Method 3

Reaction Conditions
1.1 Reagents: Sulfuric acid ,  Nitric acid Solvents: Water
2.1 Reagents: Sulfuric acid Solvents: Ethanol
3.1 Reagents: Lithium aluminum hydride Solvents: Diethyl ether
Reference
A convenient synthesis of 1,3-divinyladamantane
Majerski, Zdenko; et al, Synthetic Communications, 1986, 16(1), 51-6

Production Method 4

Reaction Conditions
1.1 Reagents: (T-4)-Trihydro(tetrahydrofuran)boron Solvents: Tetrahydrofuran ;  < 1 h, -5 - 0 °C; 1 h, -5 - 0 °C; 48 h, rt
1.2 Reagents: Sodium hydroxide Solvents: Water
Reference
An adamantane-based disubstituted binding motif with picomolar dissociation constants for cucurbit[n]urils in water and related quaternary assemblies
Babjakova, E.; et al, RSC Advances, 2016, 6(107), 105146-105153

Production Method 5

Reaction Conditions
1.1 Reagents: Diazomethane Solvents: Diethyl ether
1.2 Reagents: Lithium aluminum hydride Solvents: Diethyl ether ;  overnight, rt
Reference
Structure-anti-Parkinson activity relationships in the aminoadamantanes. Influence of bridgehead substitution
Henkel, James G.; et al, Journal of Medicinal Chemistry, 1982, 25(1), 51-6

Production Method 6

Reaction Conditions
1.1 Reagents: Lithium aluminum hydride Solvents: Tetrahydrofuran ;  0 °C; 0 °C → rt; 18 h, rt
1.2 Reagents: Sodium sulfate Solvents: Water ;  0 °C; 30 min, 0 °C
Reference
Four-directional synthesis of adamantane derivatives
Qu, Tao; et al, ARKIVOC (Gainesville, 2021, (4), 18-50

Production Method 7

Reaction Conditions
1.1 Reagents: Lithium aluminum hydride Solvents: Tetrahydrofuran ;  rt; 2 h, reflux
1.2 Reagents: Sodium hydroxide Solvents: Water ;  0 °C
Reference
Design and synthesis of new adamantyl-substituted antileishmanial ether phospholipids
Papanastasiou, Ioannis; et al, Bioorganic & Medicinal Chemistry Letters, 2010, 20(18), 5484-5487

Production Method 8

Reaction Conditions
1.1 Reagents: Lithium aluminum hydride Solvents: Diethyl ether
Reference
A convenient synthesis of 1,3-divinyladamantane
Majerski, Zdenko; et al, Synthetic Communications, 1986, 16(1), 51-6

Production Method 9

Reaction Conditions
1.1 Reagents: Thionyl chloride ;  4 h, reflux; reflux → rt
1.2 0 °C; 2 h, reflux
2.1 Reagents: Lithium aluminum hydride Solvents: Tetrahydrofuran ;  rt; 2 h, reflux
2.2 Reagents: Sodium hydroxide Solvents: Water ;  0 °C
Reference
Design and synthesis of new adamantyl-substituted antileishmanial ether phospholipids
Papanastasiou, Ioannis; et al, Bioorganic & Medicinal Chemistry Letters, 2010, 20(18), 5484-5487

1,3-Bis(2-hydroxyethyl)adamantane Raw materials

1,3-Bis(2-hydroxyethyl)adamantane Preparation Products

1,3-Bis(2-hydroxyethyl)adamantane Related Literature

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