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[ CAS No. 1780950-16-4 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 1780950-16-4
Chemical Structure| 1780950-16-4
Chemical Structure| 1780950-16-4
Structure of 1780950-16-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1780950-16-4 ]

CAS No. :1780950-16-4 MDL No. :MFCD30067248
Formula : C6H6ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBSUEXNXPJORIA-UHFFFAOYSA-N
M.W : 187.58 Pubchem ID :105442901
Synonyms :

Calculated chemistry of [ 1780950-16-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.73
TPSA : 78.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.83 mg/ml ; 0.00978 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.654 mg/ml ; 0.00349 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 1.93 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 1780950-16-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:
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