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[ CAS No. 101349-71-7 ] {[proInfo.proName]}

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Chemical Structure| 101349-71-7
Chemical Structure| 101349-71-7
Structure of 101349-71-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101349-71-7 ]

CAS No. :101349-71-7 MDL No. :MFCD02261736
Formula : C8H7ClO Boiling Point : -
Linear Structure Formula :- InChI Key :XEBIOIKLNGZROU-UHFFFAOYSA-N
M.W : 154.59 Pubchem ID :2757659
Synonyms :

Calculated chemistry of [ 101349-71-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.81
TPSA : 17.07 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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.177 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.237 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0718 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 101349-71-7 ]

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

Application In Synthesis of [ 101349-71-7 ]

* 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 [ 101349-71-7 ]
  • Downstream synthetic route of [ 101349-71-7 ]

[ 101349-71-7 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 101349-71-7 ]
  • [ 7697-29-2 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5641,5644
  • 2
  • [ 201230-82-2 ]
  • [ 95-49-8 ]
  • [ 3411-03-8 ]
  • [ 101349-71-7 ]
Reference: [1] Patent: EP1544189, 2005, A1, . Location in patent: Page/Page column 6
  • 3
  • [ 101349-71-7 ]
  • [ 4387-31-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 11, p. 1634 - 1647
  • 4
  • [ 4403-61-6 ]
  • [ 101349-71-7 ]
YieldReaction ConditionsOperation in experiment
21% With trichlorophosphate In N,N-dimethyl-formamide at 110℃; for 24 h; 1) Synthesis of Intermediate A33-2:To 100mL two-neck flask was added POCl3 (18.3mL, 200mmol), 100 stirring, the compound A33-1 (10.43g, 70percent, 90mmol)Was dissolved in DMF (15.4mL, 200mmol) was slowly added dropwise to the above solution, dropwise Bi 110 stirred for 24 hours, cooled to room temperature, dichloromethane (100 mL)Diluted slowly poured into ice water, dichloromethane (100mL × 3) was extracted, the organic phase was washed with saturated brine (200mL × 3), dried over anhydrous sodium sulfate,Sodium sulfate was filtered, spin-dry the solvent, the residue was purified by column chromatography (petroleum ether: ethyl acetate = 10: 1) to give a white solid (2.9g, 21percent).
Reference: [1] Patent: CN105254613, 2016, A, . Location in patent: Paragraph 0246; 0247; 0248
  • 5
  • [ 201230-82-2 ]
  • [ 95-49-8 ]
  • [ 3411-03-8 ]
  • [ 101349-71-7 ]
Reference: [1] Patent: EP1544189, 2005, A1, . Location in patent: Page/Page column 6
  • 6
  • [ 95-66-9 ]
  • [ 101349-71-7 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5641,5644
  • 7
  • [ 100-97-0 ]
  • [ 117890-58-1 ]
  • [ 101349-71-7 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 5641,5644
  • 8
  • [ 54932-72-8 ]
  • [ 68-12-2 ]
  • [ 101349-71-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 11, p. 1634 - 1647
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