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[ CAS No. 5957-96-0 ] {[proInfo.proName]}

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Chemical Structure| 5957-96-0
Chemical Structure| 5957-96-0
Structure of 5957-96-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5957-96-0 ]

CAS No. :5957-96-0 MDL No. :MFCD00956749
Formula : C11H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :AVQOPXNLTUXDRU-UHFFFAOYSA-N
M.W : 189.64 Pubchem ID :303823
Synonyms :

Calculated chemistry of [ 5957-96-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.68
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0414 mg/ml ; 0.000218 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.13 mg/ml ; 0.000687 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.16
Solubility : 0.00131 mg/ml ; 0.00000692 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 5957-96-0 ]

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

Application In Synthesis of [ 5957-96-0 ]

* 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 [ 5957-96-0 ]
  • Downstream synthetic route of [ 5957-96-0 ]

[ 5957-96-0 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 30005-58-4 ]
  • [ 5957-96-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2003, vol. 42, # 34, p. 4077 - 4082
[2] ACS Catalysis, 2018, vol. 8, # 9, p. 8781 - 8787
  • 2
  • [ 51304-61-1 ]
  • [ 5957-96-0 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 16, p. 5192 - 5201
  • 3
  • [ 1679-18-1 ]
  • [ 5957-96-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 11, p. 1128 - 1133
  • 4
  • [ 106-39-8 ]
  • [ 93830-58-1 ]
  • [ 5957-96-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 11, p. 4755 - 4763
  • 5
  • [ 1120-87-2 ]
  • [ 5575-51-9 ]
  • [ 5957-96-0 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 24, p. 5214 - 5228
  • 6
  • [ 106-39-8 ]
  • [ 7379-35-3 ]
  • [ 5957-96-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2001, vol. 38, # 1, p. 11 - 23
  • 7
  • [ 235109-63-4 ]
  • [ 5957-96-0 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 9, p. 8781 - 8787
  • 8
  • [ 79099-07-3 ]
  • [ 5957-96-0 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 9, p. 8781 - 8787
  • 9
  • [ 873-77-8 ]
  • [ 5957-96-0 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 9, p. 8781 - 8787
  • 10
  • [ 106-39-8 ]
  • [ 1692-15-5 ]
  • [ 5957-96-0 ]
Reference: [1] Chemistry - An Asian Journal, 2014, vol. 9, # 6, p. 1530 - 1534
  • 11
  • [ 110-86-1 ]
  • [ 673-41-6 ]
  • [ 5969-83-5 ]
  • [ 5957-96-0 ]
  • [ 5957-97-1 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1594 - 1603
[2] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1594 - 1603
[3] Chemistry - A European Journal, 2017, vol. 23, # 40, p. 9647 - 9656
  • 12
  • [ 110-86-1 ]
  • [ 106-39-8 ]
  • [ 5969-83-5 ]
  • [ 5957-96-0 ]
  • [ 5957-97-1 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 13, p. 1478 - 1481
  • 13
  • [ 106-47-8 ]
  • [ 5969-83-5 ]
  • [ 5957-96-0 ]
  • [ 5957-97-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 40, p. 9647 - 9656
[2] Chemistry - A European Journal, 2017, vol. 23, # 40, p. 9647 - 9656
  • 14
  • [ 110-86-1 ]
  • [ 110213-25-7 ]
  • [ 5969-83-5 ]
  • [ 5957-96-0 ]
  • [ 5957-97-1 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 40, p. 9647 - 9656
  • 15
  • [ 110-86-1 ]
  • [ 106-47-8 ]
  • [ 5957-96-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 5, p. 1780 - 1789
  • 16
  • [ 122-01-0 ]
  • [ 5957-96-0 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 2213,2216
  • 17
  • [ 110-86-1 ]
  • [ 17333-85-6 ]
  • [ 5969-83-5 ]
  • [ 5957-96-0 ]
Reference: [1] Journal of the Chemical Society, 1940, p. 355,357
  • 18
  • [ 15854-87-2 ]
  • [ 108-90-7 ]
  • [ 5957-96-0 ]
  • [ 4467-15-6 ]
  • [ 5957-92-6 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 26, p. 3433 - 3436
  • 19
  • [ 110-86-1 ]
  • [ 94-17-7 ]
  • [ 5969-83-5 ]
  • [ 5957-96-0 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 2213,2216
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