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[ CAS No. 17601-75-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17601-75-1
Chemical Structure| 17601-75-1
Chemical Structure| 17601-75-1
Structure of 17601-75-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 17601-75-1 ]

CAS No. :17601-75-1 MDL No. :MFCD09833435
Formula : C7H7Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :IGSFOXNHUBLZHU-UHFFFAOYSA-N
M.W : 176.04 Pubchem ID :283314
Synonyms :

Calculated chemistry of [ 17601-75-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.83
TPSA : 26.02 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) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0665 mg/ml ; 0.000378 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0596 mg/ml ; 0.000339 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.039 mg/ml ; 0.000222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 17601-75-1 ]

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

Application In Synthesis of [ 17601-75-1 ]

* 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 [ 17601-75-1 ]
  • Downstream synthetic route of [ 17601-75-1 ]

[ 17601-75-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 57046-02-3 ]
  • [ 17601-75-1 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 2505
[2] Patent: US5136868, 1992, A,
  • 2
  • [ 537-92-8 ]
  • [ 17601-75-1 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 2505
  • 3
  • [ 56961-88-7 ]
  • [ 19853-79-3 ]
  • [ 17601-75-1 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 691,694
  • 4
  • [ 7149-80-6 ]
  • [ 17601-75-1 ]
Reference: [1] Journal of the Chemical Society, 1902, vol. 81, p. 1335[2] Journal of the Chemical Society, 1906, vol. 89, p. 1454
  • 5
  • [ 7149-77-1 ]
  • [ 17601-75-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1873, vol. 168, p. 210
[2] Justus Liebigs Annalen der Chemie, 1887, vol. 237, p. 163
[3] Journal of the Chemical Society, 1902, vol. 81, p. 1335[4] Journal of the Chemical Society, 1906, vol. 89, p. 1454
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