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[ CAS No. 40528-04-9 ] 7,9-Dichloro-2,3-dihydro-1H-cyclopenta[b]quinoline

Cat. No.: A912698
Chemical Structure| 40528-04-9
Chemical Structure| 40528-04-9
Structure of 40528-04-9 * Storage: Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 50mg $133.00 Inquiry Inquiry
95% 250mg $637.00 Inquiry Inquiry
95% 1g $1456.00 Inquiry Inquiry
95% 5g $4992.00 Inquiry Inquiry

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Product Details of [ 40528-04-9 ]

CAS No. :40528-04-9 MDL No. :MFCD10007439
Formula : C12H9Cl2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :DSAXMSKPQOLUOU-UHFFFAOYSA-N
M.W : 238.11 Pubchem ID :24278824
Synonyms :

Calculated chemistry of [ 40528-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.39
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 4.13
Log Po/w (WLOGP) : 4.03
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 4.84
Consensus Log Po/w : 3.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.00923 mg/ml ; 0.0000388 mol/l
Class : Moderately soluble
Log S (Ali) : -4.11
Solubility : 0.0186 mg/ml ; 0.0000781 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.77
Solubility : 0.000405 mg/ml ; 0.0000017 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.05

Safety of [ 40528-04-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338-P302+P352 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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