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[ CAS No. 172319-75-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 172319-75-4
Chemical Structure| 172319-75-4
Chemical Structure| 172319-75-4
Structure of 172319-75-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 172319-75-4 ]

CAS No. :172319-75-4 MDL No. :MFCD18436301
Formula : C7H9BrS Boiling Point : -
Linear Structure Formula :- InChI Key :AZMSRFANKVHIEG-UHFFFAOYSA-N
M.W : 205.12 Pubchem ID :21801904
Synonyms :

Calculated chemistry of [ 172319-75-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.6
TPSA : 28.24 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) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 4.26
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0327 mg/ml ; 0.000159 mol/l
Class : Soluble
Log S (Ali) : -4.11
Solubility : 0.016 mg/ml ; 0.0000779 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.039 mg/ml ; 0.00019 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.37

Safety of [ 172319-75-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 172319-75-4 ]

* 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 [ 172319-75-4 ]
  • Downstream synthetic route of [ 172319-75-4 ]

[ 172319-75-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1551-27-5 ]
  • [ 172319-75-4 ]
Reference: [1] Journal of Materials Chemistry, 2002, vol. 12, # 9, p. 2706 - 2721
[2] Molecular Crystals and Liquid Crystals, 2007, vol. 475, # 1, p. 123 - 135
[3] Organic Letters, 2015, vol. 17, # 12, p. 2886 - 2889
[4] Chemische Berichte, 1887, vol. 20, p. 1747
[5] Molecular Crystals and Liquid Crystals, 2004, vol. 410, p. 1/[529]-12/[540]
[6] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 2001, vol. 364, p. 881 - 888
[7] Chinese Journal of Chemistry, 2012, vol. 30, # 3, p. 577 - 584
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