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[ CAS No. 6840-21-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6840-21-7
Chemical Structure| 6840-21-7
Chemical Structure| 6840-21-7
Structure of 6840-21-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6840-21-7 ]

CAS No. :6840-21-7 MDL No. :MFCD22416527
Formula : C6H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :TXKNRRNMYNYBKN-UHFFFAOYSA-N
M.W :155.59 Pubchem ID :71711083
Synonyms :

Calculated chemistry of [ 6840-21-7 ]

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 : 0.0
Molar Refractivity : 39.95
TPSA : 30.19 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.33 mg/ml ; 0.00212 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.06 mg/ml ; 0.0068 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.39 mg/ml ; 0.0218 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 6840-21-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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