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[ CAS No. 14470-28-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14470-28-1
Chemical Structure| 14470-28-1
Structure of 14470-28-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 14470-28-1 ]

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Product Details of [ 14470-28-1 ]

CAS No. :14470-28-1 MDL No. :MFCD00000814
Formula : C20H17ClO Boiling Point : -
Linear Structure Formula :- InChI Key :OBOHMJWDFPBPKD-UHFFFAOYSA-N
M.W : 308.80 Pubchem ID :84462
Synonyms :

Calculated chemistry of [ 14470-28-1 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.55
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.48
Log Po/w (XLOGP3) : 5.22
Log Po/w (WLOGP) : 5.12
Log Po/w (MLOGP) : 5.04
Log Po/w (SILICOS-IT) : 5.55
Consensus Log Po/w : 4.88

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.38
Solubility : 0.00127 mg/ml ; 0.00000412 mol/l
Class : Moderately soluble
Log S (Ali) : -5.16
Solubility : 0.00213 mg/ml ; 0.00000689 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.21
Solubility : 0.00000191 mg/ml ; 0.0000000062 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 14470-28-1 ]

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

Application In Synthesis of [ 14470-28-1 ]

* 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 [ 14470-28-1 ]
  • Downstream synthetic route of [ 14470-28-1 ]

[ 14470-28-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 847-83-6 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7320 - 7322
[2] Advanced Synthesis and Catalysis, 2014, vol. 356, # 18, p. 3755 - 3760
[3] Journal of the American Chemical Society, 1932, vol. 54, p. 3250,3256
[4] Journal of the American Chemical Society, 1913, vol. 35, p. 202[5] Chemische Berichte, 1913, vol. 46, p. 225
[6] Zeitschrift fuer Physikalische Chemie (Muenchen, Germany), 1983, vol. 135, p. 157 - 170
[7] Journal of the American Chemical Society, 1986, vol. 108, p. 3762
[8] Tetrahedron, 2007, vol. 63, # 20, p. 4284 - 4289
[9] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 19, p. 6252 - 6255
[10] Patent: US2014/5196, 2014, A1, . Location in patent: Paragraph 0049
  • 2
  • [ 119-61-9 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7320 - 7322
[2] Journal of the American Chemical Society, 1944, vol. 66, p. 415
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 19, p. 6252 - 6255
[4] Patent: US2014/5196, 2014, A1,
[5] Advanced Synthesis and Catalysis, 2014, vol. 356, # 18, p. 3755 - 3760
  • 3
  • [ 104-92-7 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7320 - 7322
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 19, p. 6252 - 6255
[3] Patent: US2014/5196, 2014, A1,
[4] Advanced Synthesis and Catalysis, 2014, vol. 356, # 18, p. 3755 - 3760
  • 4
  • [ 847-83-6 ]
  • [ 75-36-5 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 415
[2] Journal of the American Chemical Society, 1923, vol. 45, p. 219
  • 5
  • [ 15658-11-4 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 219
  • 6
  • [ 13139-86-1 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 415
  • 7
  • [ 611-94-9 ]
  • [ 14470-28-1 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 20, p. 4284 - 4289
  • 8
  • [ 2051-90-3 ]
  • [ 100-66-3 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of the Chemical Society, 1955, p. 3089,3090
  • 9
  • [ 7647-01-0 ]
  • [ 860734-05-0 ]
  • [ 71-43-2 ]
  • [ 13865-56-0 ]
  • [ 14470-28-1 ]
Reference: [1] Journal of the American Chemical Society, 1923, vol. 45, p. 219
  • 10
  • [ 105047-45-8 ]
  • [ 14470-28-1 ]
  • [ 159857-60-0 ]
Reference: [1] Patent: US2005/54607, 2005, A1, . Location in patent: Page/Page column 17
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