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Chemistry
Heterocyclic Building Blocks
Thiophenes
4-Chloro-5-(p-tolyl)thieno[2,3-d]pyrimidine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Thiophenes
Aryls Chlorides Other Aromatic Heterocycles

[ CAS No. 374104-63-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 374104-63-9
Chemical Structure| 374104-63-9
Structure of 374104-63-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 374104-63-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 374104-63-9 ]

Product Details of [ 374104-63-9 ]

CAS No. :374104-63-9 MDL No. :MFCD01238585
Formula : C13H9ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :IJQIOVCRRZEROH-UHFFFAOYSA-N
M.W : 260.74 Pubchem ID :708732
Synonyms :

Calculated chemistry of [ 374104-63-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.83
TPSA : 54.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 4.51
Log Po/w (WLOGP) : 4.32
Log Po/w (MLOGP) : 3.07
Log Po/w (SILICOS-IT) : 5.23
Consensus Log Po/w : 3.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.0034 mg/ml ; 0.000013 mol/l
Class : Moderately soluble
Log S (Ali) : -5.37
Solubility : 0.00112 mg/ml ; 0.00000431 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.12
Solubility : 0.000197 mg/ml ; 0.000000757 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 374104-63-9 ]

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:

Tags: 374104-63-9 synthesis path| 374104-63-9 SDS| 374104-63-9 COA| 374104-63-9 purity| 374104-63-9 application| 374104-63-9 NMR| 374104-63-9 COA| 374104-63-9 structure

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