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[ CAS No. 899431-18-6 ] {[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| 899431-18-6
Chemical Structure| 899431-18-6
Structure of 899431-18-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 899431-18-6 ]

CAS No. :899431-18-6 MDL No. :MFCD09971142
Formula : C13H10Cl3N5 Boiling Point : -
Linear Structure Formula :- InChI Key :MBTJFFMIPPMRGR-UHFFFAOYSA-N
M.W : 342.61 Pubchem ID :11688742
Synonyms :
A-438079 (hydrochloride);A 438079 hydrochloride
Chemical Name :3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine hydrochloride

Calculated chemistry of [ 899431-18-6 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 83.78
TPSA : 56.49 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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.81
Log Po/w (WLOGP) : 3.89
Log Po/w (MLOGP) : 3.42
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.77
Solubility : 0.00588 mg/ml ; 0.0000172 mol/l
Class : Moderately soluble
Log S (Ali) : -4.69
Solubility : 0.00698 mg/ml ; 0.0000204 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.95
Solubility : 0.000384 mg/ml ; 0.00000112 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 899431-18-6 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H228-H315-H319 Packing Group:
GHS Pictogram:
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