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Product Details of [ 5259-98-3 ]

CAS No. :5259-98-3 MDL No. :MFCD00039556
Formula : C5H11ClO Boiling Point : -
Linear Structure Formula :- InChI Key :DCBJCKDOZLTTDW-UHFFFAOYSA-N
M.W : 122.59 Pubchem ID :78915
Synonyms :
Chemical Name :5-Chloropentan-1-ol

Calculated chemistry of [ 5259-98-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.11
TPSA : 20.23 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.1
Solubility : 9.77 mg/ml ; 0.0797 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 7.19 mg/ml ; 0.0587 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 1.55 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 5259-98-3 ]

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 [ 5259-98-3 ]

* 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.

  • Downstream synthetic route of [ 5259-98-3 ]

[ 5259-98-3 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 928-50-7 ]
  • [ 15146-94-8 ]
  • [ 5259-98-3 ]
  • 4
  • [ 5259-98-3 ]
  • [ 430-99-9 ]
  • C8H12ClFO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
11.1 g With toluene-4-sulfonic acid; In di-isopropyl ether; cyclohexane; for 12h;Dean-Stark; Reflux; 10.0 g of the compound represented by the formula (I-8-4), 11.0 g of the compound represented by the formula (I-8-5), 0.8 g of p-toluenesulfonic acid monohydrate, 100 mL of cyclohexane and 100 mL of diisopropyl ether were put into a reactor equipped with a Dean-Stark apparatus. While removing water, this was heated under reflux for 12 hours. This was diluted with dichloromethane, and washed sequentially with an aqueous solution of 5percent sodium hydrogencarbonate and salt water. Purification through column chromatography (silica gel, dichloromethane) gave 11.1 g of the compound represented by the formula (I-6-8).
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