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[ CAS No. 5034-06-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5034-06-0
Chemical Structure| 5034-06-0
Structure of 5034-06-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5034-06-0 ]

CAS No. :5034-06-0 MDL No. :MFCD00011898
Formula : C3H9ClOS Boiling Point : -
Linear Structure Formula :- InChI Key :KQYWHJICYXXDSQ-UHFFFAOYSA-M
M.W : 128.62 Pubchem ID :197819
Synonyms :

Calculated chemistry of [ 5034-06-0 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.5
TPSA : 36.28 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : -2.62
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : -0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 5.67 mg/ml ; 0.0441 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 4.1 mg/ml ; 0.0319 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.97
Solubility : 13.8 mg/ml ; 0.107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 5034-06-0 ]

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

Application In Synthesis of [ 5034-06-0 ]

* 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 [ 5034-06-0 ]
  • Downstream synthetic route of [ 5034-06-0 ]

[ 5034-06-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 29943-42-8 ]
  • [ 5034-06-0 ]
  • [ 185-72-8 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1984, vol. 19, p. 113 - 130
  • 2
  • [ 1774-47-6 ]
  • [ 5034-06-0 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 14, p. 3636 - 3646
[2] Patent: CN106518812, 2017, A, . Location in patent: Paragraph 0064; 0065; 0066; 0067
  • 3
  • [ 3086-29-1 ]
  • [ 5034-06-0 ]
Reference: [1] Patent: US4625065, 1986, A,
[2] Patent: US4625065, 1986, A,
  • 4
  • [ 35155-66-9 ]
  • [ 70775-39-2 ]
  • [ 5034-06-0 ]
  • [ 73801-71-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981, p. 3225 - 3233
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