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[ CAS No. 112-53-8 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 112-53-8
Chemical Structure| 112-53-8
Structure of 112-53-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-53-8 ]

CAS No. :112-53-8 MDL No. :MFCD00004753
Formula : C12H26O Boiling Point : -
Linear Structure Formula :- InChI Key :LQZZUXJYWNFBMV-UHFFFAOYSA-N
M.W : 186.33 Pubchem ID :8193
Synonyms :
Undecyl carbinol
Chemical Name :Dodecyl alcoho

Calculated chemistry of [ 112-53-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.96
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.37
Log Po/w (XLOGP3) : 5.13
Log Po/w (WLOGP) : 3.9
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0505 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (Ali) : -5.3
Solubility : 0.000935 mg/ml ; 0.00000502 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0133 mg/ml ; 0.0000714 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.85

Safety of [ 112-53-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 112-53-8 ]

* 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 [ 112-53-8 ]
  • Downstream synthetic route of [ 112-53-8 ]

[ 112-53-8 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 112-53-8 ]
  • [ 59227-89-3 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 1996, vol. 73, # 7, p. 847 - 850
  • 2
  • [ 112-53-8 ]
  • [ 7057-92-3 ]
YieldReaction ConditionsOperation in experiment
35% at 80℃; Production Example 1; Synthesis of Dilaurylphosphate To a mixture of lauryl alcohol (15.227 g, 81.7 mmol) and benzene (50 ml), phosphorus oxychloride (2.5 ml, 26.8 mmol) was added dropwise at 80° C. (solvent reflux temperature) and further stirred for 21 hours. The solvent of the reaction solution was evaporated under a reduced pressure. To the obtained residue, hexane (10 ml) was added and cooled overnight. The precipitate generated was filtrated to obtain the titled compound (white powder, 4.12 g, 9.5 mmol, yield: 35percent).1H-NMR (ppm) δ: 0.87-0.89 (t, 6H), 1.26-1.37 (br, s, 36H), 1.65-1.70 (m, 4H), 4.00-4.06 (m, 4H), 6.73 (br, s, 1H)13C-NMR (ppm) δ: 14.11, 22.69, 25.43, 29.17, 29.35, 29.53, 29.59, 29.64, 29.66, 30.15, 31.92, 67.68, 67.7231P-NMR (ppm) δ: 2.13SIMS mass analysis:Actual measurement value; 435.6Theoretical value; 435.6 relative to (C24H52O4P)+
Reference: [1] Patent: US2010/94020, 2010, A1, . Location in patent: Page/Page column 17
[2] Bulletin of the Chemical Society of Japan, 1978, vol. 51, p. 1877 - 1879
[3] Journal of the American Chemical Society, 1984, vol. 106, # 26, p. 8065 - 8070
[4] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 10, p. 1751 - 1754
[5] Bioconjugate Chemistry, 2010, vol. 21, # 5, p. 844 - 852
[6] Synthesis (Germany), 2012, vol. 44, # 16, p. 2515 - 2518
[7] Synthesis (Germany), 2012, vol. 44, # 16, p. 2515 - 2518
  • 3
  • [ 112-53-8 ]
  • [ 770-12-7 ]
  • [ 7057-92-3 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 1584,1585
  • 4
  • [ 112-53-8 ]
  • [ 2627-35-2 ]
  • [ 7057-92-3 ]
Reference: [1] Dalton Transactions, 2016, vol. 45, # 19, p. 7947 - 7951
  • 5
  • [ 75-44-5 ]
  • [ 112-53-8 ]
  • [ 24460-74-0 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1988, vol. 77, # 11, p. 967 - 971
[2] Journal of the American Chemical Society, 1950, vol. 72, p. 1254,1255,1260
[3] Journal of the American Chemical Society, 1982, vol. 104, # 19, p. 5034 - 5039
[4] Patent: US5232633, 1993, A,
  • 6
  • [ 112-53-8 ]
  • [ 32315-10-9 ]
  • [ 24460-74-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 3, p. 479 - 488
[2] Chemistry - A European Journal, 2003, vol. 9, # 9, p. 1922 - 1932
  • 7
  • [ 112-53-8 ]
  • [ 78-84-2 ]
  • [ 6624-71-1 ]
Reference: [1] Synlett, 2004, # 15, p. 2739 - 2745
  • 8
  • [ 112-53-8 ]
  • [ 547-63-7 ]
  • [ 6624-71-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 1, p. 172 - 173
  • 9
  • [ 112-53-8 ]
  • [ 151-21-3 ]
Reference: [1] Journal of Physical Chemistry, 1991, vol. 95, # 4, p. 1671 - 1676
[2] Journal of Physical Chemistry, 1983, vol. 87, # 7, p. 1264 - 1277
[3] Journal of the Chemical Society, Perkin Transactions 2, 2001, # 9, p. 1489 - 1495
[4] Patent: US4973686, 1990, A,
  • 10
  • [ 112-53-8 ]
  • [ 7148-06-3 ]
  • [ 683-10-3 ]
YieldReaction ConditionsOperation in experiment
99% With Novovzym 435 In n-heptane at 65℃; for 5 h; Dean-Stark; Green chemistry Comparative Example 1 Preparation of Lauryl Ν,Ν-Dimethylglycinate [0170] Methyl 2-dimethylaminoacetate (189 g; 1 .61 mol; 1 .5 equiv), lauryl alcohol (200 g; 1 .07 mol), and Novovzym 435 (20 g) were combined in a 1 L 3-neck flask equipped with a Dean-Stark trap. 80 ml_ of heptane was added. The mixture was heated in a 65°C bath, and the pressure was reduced until a good overhead flow of the heptane/methanol azeotrope was obtained (ca. 110 mm Hg). After 5h, 99.1 percent conversion to product was observed by NMR analysis. [0171] The reaction mixture was filtered to remove enzyme, the enzyme was washed with heptane, and the combined filtrate was concentrated to afford 289 g of lauryl N,N-dimethylaminoglycinate (99percent yield). [0172] 1 H NMR (500 MHz, CDCI3) δ 4.13 (t, 2H); 3.16 (s, 2H); 2.35 (s, 6H); 1 .64 (m, 2H); 1.26 (s, 18H); 0.88 (t, 3H). [0173] HPLC (150 x 4.6 mm Zorbax SB-C8 column, 75:25 (v:v) methanol:water (containing 0.1 percent trifluoroacetic acid) for 10 min, gradient to 100percent methanol over 1 min, held at 100percent methanol for 9 min, ELSD detection): tR 5.2 min.
Reference: [1] Patent: WO2017/48528, 2017, A1, . Location in patent: Paragraph 0170-0173
  • 11
  • [ 112-53-8 ]
  • [ 104934-52-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 17, p. 3904 - 3907
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