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[ CAS No. 51304-61-1 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 51304-61-1
Chemical Structure| 51304-61-1
Structure of 51304-61-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51304-61-1 ]

CAS No. :51304-61-1 MDL No. :MFCD00012753
Formula : C11H13Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :NGDJUNABWNTULX-UHFFFAOYSA-N
M.W : 230.13 Pubchem ID :2723612
Synonyms :

Calculated chemistry of [ 51304-61-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.53
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0326 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0523 mg/ml ; 0.000227 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0143 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.42

Safety of [ 51304-61-1 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P281-P301+P310-P302+P352-P304+P340-P308+P313-P311-P312-P321-P322-P330-P361-P363-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331-H351 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51304-61-1 ]

* 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.

  • Upstream synthesis route of [ 51304-61-1 ]
  • Downstream synthetic route of [ 51304-61-1 ]

[ 51304-61-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 51304-61-1 ]
  • [ 5957-96-0 ]
Reference: [1] Journal of the American Chemical Society, 2004, vol. 126, # 16, p. 5192 - 5201
  • 2
  • [ 51304-61-1 ]
  • [ 52423-70-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 3, p. 497 - 508
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