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[ CAS No. 76429-69-1 ] {[proInfo.proName]}

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Chemical Structure| 76429-69-1
Chemical Structure| 76429-69-1
Structure of 76429-69-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76429-69-1 ]

CAS No. :76429-69-1 MDL No. :MFCD01566475
Formula : C8H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :PEYYQHYMRUDUOH-UHFFFAOYSA-N
M.W : 154.59 Pubchem ID :592964
Synonyms :

Calculated chemistry of [ 76429-69-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.8
TPSA : 9.23 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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.159 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.371 mg/ml ; 0.0024 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.0795 mg/ml ; 0.000514 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 76429-69-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76429-69-1 ]

* 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 [ 76429-69-1 ]
  • Downstream synthetic route of [ 76429-69-1 ]

[ 76429-69-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 121767-82-6 ]
  • [ 695-96-5 ]
  • [ 76429-69-1 ]
  • [ 106-48-9 ]
Reference: [1] Synthesis, 1988, # 12, p. 950 - 952
  • 2
  • [ 496-16-2 ]
  • [ 76429-69-1 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 14, p. 7529 - 7537
[2] Synlett, 2005, # 18, p. 2837 - 2842
[3] Patent: WO2007/27917, 2007, A2, . Location in patent: Page/Page column 26
  • 3
  • [ 76429-65-7 ]
  • [ 76429-69-1 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 7, p. 1384 - 1388
  • 4
  • [ 23145-05-3 ]
  • [ 76429-69-1 ]
Reference: [1] Patent: US5262430, 1993, A,
  • 5
  • [ 121767-82-6 ]
  • [ 695-96-5 ]
  • [ 76429-69-1 ]
  • [ 106-48-9 ]
Reference: [1] Synthesis, 1988, # 12, p. 950 - 952
  • 6
  • [ 695-96-5 ]
  • [ 76429-69-1 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 7, p. 1384 - 1388
[2] Chemistry - A European Journal, 2014, vol. 20, # 47, p. 15334 - 15338
  • 7
  • [ 115997-75-6 ]
  • [ 76429-69-1 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 12, p. 3769 - 3774
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