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[ CAS No. 1251087-10-1 ] {[proInfo.proName]}

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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 1251087-10-1
Chemical Structure| 1251087-10-1
Chemical Structure| 1251087-10-1
Structure of 1251087-10-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1251087-10-1 ]

CAS No. :1251087-10-1 MDL No. :MFCD16769647
Formula : C7H3Cl2NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UJNSAHMCGIKGLS-UHFFFAOYSA-N
M.W : 236.08 Pubchem ID :15725372
Synonyms :

Calculated chemistry of [ 1251087-10-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.25
TPSA : 66.31 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.224 mg/ml ; 0.000951 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.113 mg/ml ; 0.000479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0531 mg/ml ; 0.000225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 1251087-10-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1251087-10-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1251087-10-1 ]

[ 1251087-10-1 ] Synthesis Path-Downstream   1~3

  • 1
  • 2-fluoro-4-(3-hydroxyazetidin-3-ylmethoxy)benzonitrile trifluoroacetate [ No CAS ]
  • [ 1251087-10-1 ]
  • [ 1428330-62-4 ]
  • 2
  • 2-chloro-4-(3-hydroxyazetidin-3-ylmethoxy)benzonitrile trifluoroacetate [ No CAS ]
  • [ 1251087-10-1 ]
  • [ 1428330-63-5 ]
  • 3
  • [ 1251087-10-1 ]
  • (S)-4-methylenepyrrolidin-3-ol trifluoroacetic acid [ No CAS ]
  • (S)-5-chloro-2-((3-hydroxy-4-methylenepyrrolidin-1-yl)sulfonyl)benzonitrile [ No CAS ]
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