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[ CAS No. 215867-87-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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 215867-87-1
Chemical Structure| 215867-87-1
Chemical Structure| 215867-87-1
Structure of 215867-87-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 215867-87-1 ]

CAS No. :215867-87-1 MDL No. :MFCD10697599
Formula : C7H5ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :KAGAMWQQBRRVBH-UHFFFAOYSA-N
M.W : 195.57 Pubchem ID :18361870
Synonyms :

Calculated chemistry of [ 215867-87-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.0
TPSA : 12.89 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 3.84
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 2.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.436 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.69 mg/ml ; 0.00864 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0227 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 215867-87-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501 UN#:3265
Hazard Statements:H302+H312-H314 Packing Group:
GHS Pictogram:
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