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[ CAS No. 2873-18-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2873-18-9
Chemical Structure| 2873-18-9
Chemical Structure| 2873-18-9
Structure of 2873-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2873-18-9 ]

CAS No. :2873-18-9 MDL No. :MFCD00014523
Formula : C4H2BrClS Boiling Point : -
Linear Structure Formula :- InChI Key :ZFAJPWYXLYGUJU-UHFFFAOYSA-N
M.W : 197.48 Pubchem ID :76133
Synonyms :

Calculated chemistry of [ 2873-18-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.03
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) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.17
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 3.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0276 mg/ml ; 0.00014 mol/l
Class : Soluble
Log S (Ali) : -3.87
Solubility : 0.0267 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.143 mg/ml ; 0.000726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.65

Safety of [ 2873-18-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2873-18-9 ]

* 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 [ 2873-18-9 ]
  • Downstream synthetic route of [ 2873-18-9 ]

[ 2873-18-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 96-43-5 ]
  • [ 2873-18-9 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 11, p. 3072 - 3075
[2] Zeitschrift fuer Physikalische Chemie (Muenchen, Germany), 1981, vol. 127, p. 13 - 22
[3] Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical, 1980, vol. 19, # 12, p. 1183 - 1187
[4] Journal of the American Chemical Society, 1948, vol. 70, p. 2378
  • 2
  • [ 1003-09-4 ]
  • [ 2873-18-9 ]
Reference: [1] Journal of Chemical Crystallography, 2007, vol. 37, # 6, p. 387 - 398
  • 3
  • [ 2873-18-9 ]
  • [ 1609-47-8 ]
  • [ 5751-82-6 ]
Reference: [1] Synthesis, 2004, # 4, p. 568 - 572
  • 4
  • [ 2873-18-9 ]
  • [ 22237-13-4 ]
Reference: [1] Patent: US5886022, 1999, A,
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