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[ CAS No. 8048-52-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 8048-52-0
Chemical Structure| 8048-52-0
Structure of 8048-52-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 8048-52-0 ]

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Product Details of [ 8048-52-0 ]

CAS No. :8048-52-0 MDL No. :MFCD00064307
Formula : C27H25ClN6 Boiling Point : -
Linear Structure Formula :- InChI Key :PEJLNXHANOHNSU-UHFFFAOYSA-N
M.W : 468.98 Pubchem ID :443101
Synonyms :
Acriflavinium chloride 3,6-Acridinediamine mix
Chemical Name :3,6-Diamino-10-methylacridinium chloride-3,6-acridinediamine mixt

Calculated chemistry of [ 8048-52-0 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 28
Fraction Csp3 : 0.04
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 4.0
Molar Refractivity : 147.76
TPSA : 120.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.21
Log Po/w (XLOGP3) : 0.39
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.117 mg/ml ; 0.00025 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 1.5 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0276 mg/ml ; 0.0000587 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 8048-52-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:
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