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[ CAS No. 97944-42-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 97944-42-8
Chemical Structure| 97944-42-8
Structure of 97944-42-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 97944-42-8 ]

CAS No. :97944-42-8 MDL No. :MFCD08277270
Formula : C6H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :GLKVMXXYMNTCJX-UHFFFAOYSA-N
M.W : 142.59 Pubchem ID :13419575
Synonyms :

Calculated chemistry of [ 97944-42-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.62
TPSA : 38.91 ?2

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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 1.61 mg/ml ; 0.0113 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 3.82 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.324 mg/ml ; 0.00227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 97944-42-8 ]

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:
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