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[ CAS No. 112-00-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 112-00-5
Chemical Structure| 112-00-5
Structure of 112-00-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-00-5 ]

CAS No. :112-00-5 MDL No. :MFCD00041974
Formula : C15H34ClN Boiling Point : -
Linear Structure Formula :- InChI Key :DDXLVDQZPFLQMZ-UHFFFAOYSA-M
M.W : 263.89 Pubchem ID :8152
Synonyms :
Dodecyltrimethylammonium (chloride)

Calculated chemistry of [ 112-00-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 11
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.45
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.26
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 4.27
Consensus Log Po/w : 1.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.29
Solubility : 13.5 mg/ml ; 0.0511 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 95.0 mg/ml ; 0.36 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -5.94
Solubility : 0.0003 mg/ml ; 0.00000114 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 112-00-5 ]

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 [ 112-00-5 ]

* 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 [ 112-00-5 ]
  • Downstream synthetic route of [ 112-00-5 ]

[ 112-00-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 112-52-7 ]
  • [ 75-50-3 ]
  • [ 112-00-5 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 24, p. 7506 - 7513
[2] Chemische Berichte, 1940, vol. 73, p. 1007
[3] DRP/DRBP Org.Chem.,
  • 2
  • [ 929-73-7 ]
  • [ 616-38-6 ]
  • [ 112-00-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 7, p. 1095 - 1101
  • 3
  • [ 74-87-3 ]
  • [ 112-18-5 ]
  • [ 112-00-5 ]
Reference: [1] Journal of Organic Chemistry, 1947, vol. 12, p. 518
  • 4
  • [ 124-22-1 ]
  • [ 112-00-5 ]
Reference: [1] Journal of Organic Chemistry, 1947, vol. 12, p. 518
  • 5
  • [ 64-17-5 ]
  • [ 112-52-7 ]
  • [ 75-50-3 ]
  • [ 112-00-5 ]
Reference: [1] Chemische Berichte, 1940, vol. 73, p. 1007
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