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[ CAS No. 6626-57-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6626-57-9
Chemical Structure| 6626-57-9
Chemical Structure| 6626-57-9
Structure of 6626-57-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6626-57-9 ]

CAS No. :6626-57-9 MDL No. :MFCD00130264
Formula : C5H10Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DCCLFWPTDCYHBZ-UHFFFAOYSA-N
M.W : 173.04 Pubchem ID :245868
Synonyms :

Calculated chemistry of [ 6626-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.95
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.45
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.34
Solubility : 7.99 mg/ml ; 0.0462 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 14.7 mg/ml ; 0.0851 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.04 mg/ml ; 0.00601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 6626-57-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6626-57-9 ]

* 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 [ 6626-57-9 ]
  • Downstream synthetic route of [ 6626-57-9 ]

[ 6626-57-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 67-64-1 ]
  • [ 6626-57-9 ]
YieldReaction ConditionsOperation in experiment
81.2% at 20 - 35℃; for 0.5 h; 17.42g of acetone was added in 150mL three-necked flask, 43.55g methanol, at 20-35 leads to chlorine gas. After passing about 42.0g of chlorine gas, chlorine was stopped and the stirring was continued for 0.5 hours, the reaction solution at 0-5 cooling. Suction filtration to give 1,3-dichloro-acetone dimethyl acetal 42.24g, yield 81.2percent.
Reference: [1] Patent: CN105461529, 2016, A, . Location in patent: Paragraph 0012; 0020
  • 2
  • [ 534-07-6 ]
  • [ 149-73-5 ]
  • [ 6626-57-9 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 11, p. 2045 - 2058
  • 3
  • [ 67-56-1 ]
  • [ 534-07-6 ]
  • [ 6626-57-9 ]
Reference: [1] Chemische Berichte, 1935, vol. 68, p. 1866 Anm.4
  • 4
  • [ 67-56-1 ]
  • [ 67-64-1 ]
  • [ 6626-57-9 ]
  • [ 2718-42-5 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 12, p. 2532 - 2538
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