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[ CAS No. 182181-42-6 ] {[proInfo.proName]}

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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+
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3d Animation Molecule Structure of 182181-42-6
Chemical Structure| 182181-42-6
Chemical Structure| 182181-42-6
Structure of 182181-42-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 182181-42-6 ]

CAS No. :182181-42-6 MDL No. :MFCD00269518
Formula : C9H9ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :JMNFYFVRZBKRMY-UHFFFAOYSA-N
M.W : 180.63 Pubchem ID :3254999
Synonyms :

Calculated chemistry of [ 182181-42-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.92
TPSA : 17.3 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.159 mg/ml ; 0.00088 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.497 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0582 mg/ml ; 0.000322 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 182181-42-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 182181-42-6 ]

* 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.

  • Upstream synthesis route of [ 182181-42-6 ]
  • Downstream synthetic route of [ 182181-42-6 ]

[ 182181-42-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1603-40-3 ]
  • [ 534-07-6 ]
  • [ 182181-42-6 ]
Reference: [1] Patent: WO2005/68432, 2005, A1, . Location in patent: Page/Page column 201
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