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[ CAS No. 60853-81-8 ] {[proInfo.proName]}

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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 60853-81-8
Chemical Structure| 60853-81-8
Structure of 60853-81-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60853-81-8 ]

CAS No. :60853-81-8 MDL No. :MFCD02094025
Formula : C4H9Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :MVAXDKDOPWPFML-UHFFFAOYSA-N
M.W : 158.03 Pubchem ID :13994991
Synonyms :

Calculated chemistry of [ 60853-81-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.2
TPSA : 20.31 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.0 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.31 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 19.3 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 60853-81-8 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501 UN#:2923
Hazard Statements:H301-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 60853-81-8 ]

* 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 [ 60853-81-8 ]
  • Downstream synthetic route of [ 60853-81-8 ]

[ 60853-81-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1118-68-9 ]
  • [ 60853-81-8 ]
Reference: [1] Farmaco, Edizione Scientifica, 1986, vol. 41, # 2, p. 131 - 150
[2] Patent: US2003/212111, 2003, A1,
[3] RSC Advances, 2017, vol. 7, # 75, p. 47297 - 47308
[4] Patent: CN108707139, 2018, A, . Location in patent: Paragraph 0437; 0440; 0441; 0442
  • 2
  • [ 2491-06-7 ]
  • [ 60853-81-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 1, p. 184 - 188
[2] Archiv der Pharmazie, 1991, vol. 324, # 7, p. 433 - 437
[3] Chemical and Pharmaceutical Bulletin, 2008, vol. 56, # 7, p. 969 - 972
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