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[ CAS No. 83857-96-9 ] {[proInfo.proName]}

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Chemical Structure| 83857-96-9
Chemical Structure| 83857-96-9
Structure of 83857-96-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 83857-96-9 ]

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Product Details of [ 83857-96-9 ]

CAS No. :83857-96-9 MDL No. :MFCD01934396
Formula : C8H11ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :JLVIHQCWASNXCK-UHFFFAOYSA-N
M.W : 186.64 Pubchem ID :55176
Synonyms :
Chemical Name :2-Butyl-4-chloro-1H-imidazole-5-carbaldehyde

Calculated chemistry of [ 83857-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.37
TPSA : 45.75 ?2

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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.42 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.13 mg/ml ; 0.000695 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0738 mg/ml ; 0.000395 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 83857-96-9 ]

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 [ 83857-96-9 ]

* 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.

  • Downstream synthetic route of [ 83857-96-9 ]
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