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[ CAS No. 1300750-79-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1300750-79-1
Chemical Structure| 1300750-79-1
Chemical Structure| 1300750-79-1
Structure of 1300750-79-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1300750-79-1 ]

CAS No. :1300750-79-1 MDL No. :MFCD24450270
Formula : C5H4ClIN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SNVZWHCGHXKZHV-UHFFFAOYSA-N
M.W :254.46 Pubchem ID :60145706
Synonyms :

Calculated chemistry of [ 1300750-79-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.37
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.381 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 3.41 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.148 mg/ml ; 0.000581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.06

Safety of [ 1300750-79-1 ]

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 [ 1300750-79-1 ]

* 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 [ 1300750-79-1 ]
  • Downstream synthetic route of [ 1300750-79-1 ]

[ 1300750-79-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19798-77-7 ]
  • [ 1300750-79-1 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 11, p. 5006 - 5016
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