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[ CAS No. 638-09-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 638-09-5
Chemical Structure| 638-09-5
Structure of 638-09-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 638-09-5 ]

CAS No. :638-09-5 MDL No. :MFCD00035496
Formula : C6H12Cl3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :GSPBVFMIOSWQJB-UHFFFAOYSA-N
M.W : 232.54 Pubchem ID :19392033
Synonyms :

Calculated chemistry of [ 638-09-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 3.0
Molar Refractivity : 60.55
TPSA : 78.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : -0.29
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.19 mg/ml ; 0.000816 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0646 mg/ml ; 0.000278 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.27
Solubility : 12.3 mg/ml ; 0.0531 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 638-09-5 ]

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 [ 638-09-5 ]

* 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 [ 638-09-5 ]
  • Downstream synthetic route of [ 638-09-5 ]

[ 638-09-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7373-27-5 ]
  • [ 638-09-5 ]
Reference: [1] Synthetic Communications, 2007, vol. 37, # 20, p. 3519 - 3528
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