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[ CAS No. 1100318-96-4 ] 4-Iodo-7H-pyrrolo[2,3-d]pyrimidine

Cat. No.: A247102
Chemical Structure| 1100318-96-4
Chemical Structure| 1100318-96-4
Structure of 1100318-96-4 * Storage: Keep in dark place,Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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* Storage: Keep in dark place,Inert atmosphere,2-8°C

* Shipping: Normal

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Product Details of [ 1100318-96-4 ]

CAS No. :1100318-96-4 MDL No. :MFCD17016136
Formula : C6H4IN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UEUGYIMGLFJGGX-UHFFFAOYSA-N
M.W : 245.02 Pubchem ID :57870804
Synonyms :

Calculated chemistry of [ 1100318-96-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.61
TPSA : 41.57 Ų

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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.326 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 3.67 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0784 mg/ml ; 0.00032 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1100318-96-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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