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[ CAS No. 10297-05-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10297-05-9
Chemical Structure| 10297-05-9
Chemical Structure| 10297-05-9
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Product Details of [ 10297-05-9 ]

CAS No. :10297-05-9 MDL No. :MFCD00039415
Formula : C4H8ClI Boiling Point : -
Linear Structure Formula :- InChI Key :JXOSPTBRSOYXGC-UHFFFAOYSA-N
M.W : 218.46 Pubchem ID :82527
Synonyms :

Calculated chemistry of [ 10297-05-9 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.1
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.368 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.728 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.185 mg/ml ; 0.000847 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 10297-05-9 ]

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 [ 10297-05-9 ]

* 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 [ 10297-05-9 ]
  • Downstream synthetic route of [ 10297-05-9 ]

[ 10297-05-9 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 110-56-5 ]
  • [ 10297-05-9 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 4, p. 963 - 966
[2] Journal of the American Chemical Society, 1948, vol. 70, p. 1699
[3] Australian Journal of Chemistry, 1979, vol. 32, p. 2777 - 2781
[4] , 1966, vol. 2, p. 1961 - 1965[5] Zhurnal Organicheskoi Khimii, 1966, vol. 2, p. 1998 - 2003
  • 2
  • [ 41049-30-3 ]
  • [ 10297-05-9 ]
Reference: [1] Tetrahedron Letters, 1997, vol. 38, # 20, p. 3517 - 3520
  • 3
  • [ 110-56-5 ]
  • [ 628-21-7 ]
  • [ 10297-05-9 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 6, p. 1331 - 1333
[2] Steroids, 1983, vol. 41, # 3, p. 267 - 275
[3] Journal of Natural Products, 2009, vol. 72, # 2, p. 243 - 247
  • 4
  • [ 109-69-3 ]
  • [ 10297-05-9 ]
Reference: [1] Patent: WO2015/68159, 2015, A2, . Location in patent: Paragraph 00291-00292
[2] Journal of Organic Chemistry, 2017, vol. 82, # 14, p. 7093 - 7100
  • 5
  • [ 20999-32-0 ]
  • [ 111-13-7 ]
  • [ 10297-05-9 ]
  • [ 74120-74-4 ]
Reference: [1] Journal of the American Chemical Society, 1980, vol. 102, # 8, p. 2693 - 2698
  • 6
  • [ 20999-32-0 ]
  • [ 10297-05-9 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 1286
  • 7
  • [ 928-51-8 ]
  • [ 10297-05-9 ]
Reference: [1] Tetrahedron Letters, 1977, p. 2659 - 2662
[2] Chemical Physics Letters, 1999, vol. 300, # 3-4, p. 493 - 498
  • 8
  • [ 26910-61-2 ]
  • [ 10297-05-9 ]
Reference: [1] Canadian Journal of Chemistry, 1956, vol. 34, p. 757,760
  • 9
  • [ 10297-05-9 ]
  • [ 1066-26-8 ]
  • [ 10297-06-0 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 4263
[2] , 1966, vol. 2, p. 1961 - 1965[3] Zhurnal Organicheskoi Khimii, 1966, vol. 2, p. 1998 - 2003
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