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[ CAS No. 6975-29-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6975-29-7
Chemical Structure| 6975-29-7
Chemical Structure| 6975-29-7
Structure of 6975-29-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6975-29-7 ]

CAS No. :6975-29-7 MDL No. :MFCD00045181
Formula : C8H7Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :GZSGTFDLLISMMA-UHFFFAOYSA-N
M.W :204.05 Pubchem ID :81459
Synonyms :

Calculated chemistry of [ 6975-29-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.77
TPSA : 29.1 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.392 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.768 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0194 mg/ml ; 0.0000948 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 6975-29-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6975-29-7 ]

* 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 [ 6975-29-7 ]
  • Downstream synthetic route of [ 6975-29-7 ]

[ 6975-29-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6975-29-7 ]
  • [ 4146-24-1 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1987, vol. 26, p. 930 - 934
  • 2
  • [ 6975-29-7 ]
  • [ 5233-04-5 ]
Reference: [1] Chemische Berichte, 1874, vol. 7, p. 1601[2] Chemische Berichte, 1875, vol. 8, p. 1226
  • 3
  • [ 6975-29-7 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 1165
  • 4
  • [ 6975-29-7 ]
  • [ 64-19-7 ]
  • [ 697-86-9 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 1165
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