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[ CAS No. 112-89-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 112-89-0
Chemical Structure| 112-89-0
Structure of 112-89-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-89-0 ]

CAS No. :112-89-0 MDL No. :MFCD00000231
Formula : C18H37Br Boiling Point : -
Linear Structure Formula :- InChI Key :WSULSMOGMLRGKU-UHFFFAOYSA-N
M.W : 333.39 Pubchem ID :8218
Synonyms :

Calculated chemistry of [ 112-89-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 16
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.51
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.38
Log Po/w (XLOGP3) : 10.31
Log Po/w (WLOGP) : 7.64
Log Po/w (MLOGP) : 6.35
Log Po/w (SILICOS-IT) : 7.69
Consensus Log Po/w : 7.47

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.35
Solubility : 0.000015 mg/ml ; 0.000000045 mol/l
Class : Poorly soluble
Log S (Ali) : -10.25
Solubility : 0.0000000188 mg/ml ; 0.0000000001 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -7.97
Solubility : 0.00000356 mg/ml ; 0.0000000107 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.43

Safety of [ 112-89-0 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P301+P310-P331-P405-P501 UN#:N/A
Hazard Statements:H304 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112-89-0 ]

* 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 [ 112-89-0 ]
  • Downstream synthetic route of [ 112-89-0 ]

[ 112-89-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 111-42-2 ]
  • [ 112-89-0 ]
  • [ 10213-78-2 ]
YieldReaction ConditionsOperation in experiment
100% With potassium hydrogencarbonate; potassium iodide In acetonitrile for 3 h; Heating / reflux In a 500 ml Erlenmeyer flask, 10 g (95 mmol) of diethanolamine, 37.96 g (0.114 mol) of octadecane bromide, 39.33 g (0.285 mol) of potassium bicarbonate and 0.5 g of potassium iodide in 200 ml of acetonitrile were mixed.
The reaction mixture was stirred and heated under reflux for 3 hours.
At the end of the reaction, the solvent was evaporated and the residue was taken up in dichloromethane.
The organic phase was washed two times with water, dried over MgSO4, filtered, and concentrated under vacuum.
The residue was crystallized from acetone, to obtain 33 g of white crystal. Yield: quantitative.
Melting point: 49° C. Rf: 0.20 (CH2Cl2/MeOH, 90:10 v/v).
IR (KBr): 3310 (O-H) cm-1
1H NMR (200 MHz, CDCl3, HMDS) δ ppm: 3.53 (t, 4H, J=5.43 Hz, CH2-O), 3.27 (s1, 2H, OH), 2.57 (t, 4H, J=5.43 Hz, N-CH2-C-O), 2.44 (t, 2H, J=7.06 Hz, CH2-N), 1.34 (m, 2H, CH2-C-N), 1.18 (s1, 30H, CH2), 0.80 (t, 3H, J=5.85 Hz, CH3)
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 1, p. 138 - 144
[2] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 3, p. 1242 - 1253
[3] Patent: US2005/75345, 2005, A1, . Location in patent: Page/Page column 7
[4] Patent: US1836047, 1930, ,
[5] Patent: US1836047, 1930, ,
  • 2
  • [ 112-89-0 ]
  • [ 557-61-9 ]
Reference: [1] Journal of the American Chemical Society, 1993, vol. 115, # 9, p. 3840 - 3841
  • 3
  • [ 112-89-0 ]
  • [ 920-46-7 ]
  • [ 32360-05-7 ]
YieldReaction ConditionsOperation in experiment
76% for 5 h; 1) 20 g of octabromohydrin was added to a 1000 ml single-necked flask, 250 ml of dichloropropane and 17.7 g of triethylamine were added, and 16.65 g of methacryloyl chloride was added dropwise with stirring. After completion of the dropwise addition, stirring was continued for 5 hours. After completion of the reaction, the system was washed with water and saturated sodium carbonate and saturated brine, respectively. The organic phase was dried over anhydrous sodium sulfate, concentrated, and chromatographed. 18.4 g of octadecyl methacrylate was obtained in a yield of 76percent.
Reference: [1] Patent: CN105906664, 2016, A, . Location in patent: Paragraph 0041; 0042
  • 4
  • [ 112-89-0 ]
  • [ 4724-47-4 ]
Reference: [1] The Journal of organic chemistry, 2001, vol. 66, # 1, p. 327 - 329
[2] Journal of the American Chemical Society, 1945, vol. 67, p. 1182
[3] Patent: US2397422, 1945, ,
[4] Bulletin of the Chemical Society of Ethiopia, 2014, vol. 28, # 1, p. 143 - 148
[5] Chemistry of Materials, 2018, vol. 30, # 21, p. 8034 - 8039
  • 5
  • [ 112-89-0 ]
  • [ 75-50-3 ]
  • [ 1120-02-1 ]
Reference: [1] Journal of the American Chemical Society, 1977, vol. 99, p. 4947 - 4954
[2] Journal of Physical Chemistry, 1984, vol. 88, # 21, p. 5093 - 5099
[3] Journal of Pharmacy and Pharmacology, 1987, vol. 39, # 9, p. 685 - 690
[4] Bulletin of the Chemical Society of Japan, 2011, vol. 84, # 3, p. 312 - 319
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