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[ CAS No. 2369-37-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2369-37-1
Chemical Structure| 2369-37-1
Chemical Structure| 2369-37-1
Structure of 2369-37-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2369-37-1 ]

CAS No. :2369-37-1 MDL No. :MFCD00070780
Formula : C6H3Br2F Boiling Point : -
Linear Structure Formula :- InChI Key :RNTGKISRXVFIIP-UHFFFAOYSA-N
M.W : 253.89 Pubchem ID :75402
Synonyms :

Calculated chemistry of [ 2369-37-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.8
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 3.77
Log Po/w (MLOGP) : 4.22
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.05
Solubility : 0.0227 mg/ml ; 0.0000892 mol/l
Class : Moderately soluble
Log S (Ali) : -3.08
Solubility : 0.211 mg/ml ; 0.000833 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.0105 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.45

Safety of [ 2369-37-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2369-37-1 ]

* 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 [ 2369-37-1 ]
  • Downstream synthetic route of [ 2369-37-1 ]

[ 2369-37-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 557-21-1 ]
  • [ 2369-37-1 ]
  • [ 65610-14-2 ]
Reference: [1] Synlett, 2008, # 15, p. 2287 - 2290
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