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[ CAS No. 13194-60-0 ] {[proInfo.proName]}

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Chemical Structure| 13194-60-0
Chemical Structure| 13194-60-0
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Product Details of [ 13194-60-0 ]

CAS No. :13194-60-0 MDL No. :MFCD00490146
Formula : C5H3ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CWLVEHGKYCYAIO-UHFFFAOYSA-N
M.W : 158.54 Pubchem ID :2762909
Synonyms :

Calculated chemistry of [ 13194-60-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.07
TPSA : 58.71 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.49 mg/ml ; 0.00941 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.14 mg/ml ; 0.00719 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.55 mg/ml ; 0.00979 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 13194-60-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13194-60-0 ]

* 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 [ 13194-60-0 ]
  • Downstream synthetic route of [ 13194-60-0 ]

[ 13194-60-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13194-60-0 ]
  • [ 19798-77-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1988, vol. 97, # 1, p. 51 - 54
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