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[ CAS No. 505-95-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 505-95-3
Chemical Structure| 505-95-3
Structure of 505-95-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 505-95-3 ]

CAS No. :505-95-3 MDL No. :MFCD00002739
Formula : C12H24O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZDHCZVWCTKTBRY-UHFFFAOYSA-N
M.W :216.32 Pubchem ID :79034
Synonyms :
12-Hydroxydodecanoic acid

Calculated chemistry of [ 505-95-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 11
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.73
TPSA : 57.53 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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.88

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.421 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (Ali) : -4.47
Solubility : 0.00726 mg/ml ; 0.0000336 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.157 mg/ml ; 0.000726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 1.91

Safety of [ 505-95-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 505-95-3 ]

* 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 [ 505-95-3 ]
  • Downstream synthetic route of [ 505-95-3 ]

[ 505-95-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 505-95-3 ]
  • [ 3344-77-2 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 20, p. 1165 - 1166
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, # 7, p. 1369 - 1372
  • 2
  • [ 505-95-3 ]
  • [ 26825-95-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, # 7, p. 1369 - 1372
  • 3
  • [ 67-56-1 ]
  • [ 505-95-3 ]
  • [ 26825-95-6 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 2680
  • 4
  • [ 505-95-3 ]
  • [ 72338-48-8 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 14, p. 4174 - 4184
[2] Patent: EP1979365, 2012, B1,
[3] Patent: US8816107, 2014, B2,
  • 5
  • [ 830-13-7 ]
  • [ 505-95-3 ]
  • [ 5675-51-4 ]
  • [ 3903-40-0 ]
Reference: [1] Patent: WO2013/116029, 2013, A1, . Location in patent: Paragraph 00131
  • 6
  • [ 2009-59-8 ]
  • [ 505-95-3 ]
  • [ 71655-36-2 ]
  • [ 693-23-2 ]
  • [ 3903-40-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1693 - 1697
  • 7
  • [ 111-82-0 ]
  • [ 505-95-3 ]
  • [ 71655-36-2 ]
  • [ 693-23-2 ]
  • [ 3903-40-0 ]
  • [ 53005-24-6 ]
  • [ 693-57-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1693 - 1697
[2] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1693 - 1697
  • 8
  • [ 111-82-0 ]
  • [ 505-95-3 ]
  • [ 71655-36-2 ]
  • [ 2009-59-8 ]
  • [ 693-23-2 ]
  • [ 3903-40-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1693 - 1697
  • 9
  • [ 2009-59-8 ]
  • [ 505-95-3 ]
  • [ 71655-36-2 ]
  • [ 693-23-2 ]
  • [ 3903-40-0 ]
  • [ 53005-24-6 ]
  • [ 693-57-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1693 - 1697
  • 10
  • [ 505-95-3 ]
  • [ 557-61-9 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, p. 65 - 67[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 1, p. 77 - 80
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