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[ CAS No. 598-79-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 598-79-8
Chemical Structure| 598-79-8
Structure of 598-79-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 598-79-8 ]

CAS No. :598-79-8 MDL No. :MFCD00014336
Formula : C3H3ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SZTBMYHIYNGYIA-UHFFFAOYSA-N
M.W : 106.51 Pubchem ID :11735
Synonyms :

Calculated chemistry of [ 598-79-8 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 22.63
TPSA : 37.3 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.38
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.2
Solubility : 6.67 mg/ml ; 0.0627 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 2.67 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.25
Solubility : 60.2 mg/ml ; 0.565 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 598-79-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 598-79-8 ]

* 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 [ 598-79-8 ]
  • Downstream synthetic route of [ 598-79-8 ]

[ 598-79-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 186581-53-3 ]
  • [ 598-79-8 ]
  • [ 15366-34-4 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 1033
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