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[ CAS No. 132834-56-1 ] {[proInfo.proName]}

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Chemical Structure| 132834-56-1
Chemical Structure| 132834-56-1
Structure of 132834-56-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132834-56-1 ]

CAS No. :132834-56-1 MDL No. :MFCD00892750
Formula : C10H11ClF3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :QZYYPQAYSFBKPW-UHFFFAOYSA-N
M.W : 265.66 Pubchem ID :9796408
Synonyms :

Calculated chemistry of [ 132834-56-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.61
TPSA : 28.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.171 mg/ml ; 0.000644 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.487 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.025 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.38

Safety of [ 132834-56-1 ]

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

Application In Synthesis of [ 132834-56-1 ]

* 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 [ 132834-56-1 ]
  • Downstream synthetic route of [ 132834-56-1 ]

[ 132834-56-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-85-0 ]
  • [ 55304-75-1 ]
  • [ 132834-56-1 ]
Reference: [1] Patent: US2004/38985, 2004, A1,
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