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[ CAS No. 1200-07-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1200-07-3
Chemical Structure| 1200-07-3
Chemical Structure| 1200-07-3
Structure of 1200-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1200-07-3 ]

CAS No. :1200-07-3 MDL No. :MFCD00004394
Formula : C9H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CPDDDTNAMBSPRN-ZZXKWVIFSA-N
M.W : 227.06 Pubchem ID :737158
Synonyms :

Calculated chemistry of [ 1200-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.81
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.195 mg/ml ; 0.000857 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.261 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.433 mg/ml ; 0.00191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 1200-07-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1200-07-3 ]

* 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 [ 1200-07-3 ]
  • Downstream synthetic route of [ 1200-07-3 ]

[ 1200-07-3 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 1200-07-3 ]
  • [ 49678-04-8 ]
Reference: [1] Synthetic Communications, 2011, vol. 41, # 2, p. 206 - 218
  • 2
  • [ 1200-07-3 ]
  • [ 90562-10-0 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 20, p. 7247 - 7262
  • 3
  • [ 141-82-2 ]
  • [ 1122-91-4 ]
  • [ 1200-07-3 ]
  • [ 39773-47-2 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 37, p. 7449 - 7461
  • 4
  • [ 141-82-2 ]
  • [ 1122-91-4 ]
  • [ 1200-07-3 ]
  • [ 39773-47-2 ]
Reference: [1] Russian Journal of Organic Chemistry, 2012, vol. 48, # 6, p. 860 - 863
  • 5
  • [ 1200-07-3 ]
  • [ 479074-63-0 ]
  • [ 24250-84-8 ]
  • [ 62561-74-4 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 9152 - 9157
  • 6
  • [ 1200-07-3 ]
  • [ 75476-86-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 5, p. 1333 - 1336
  • 7
  • [ 1200-07-3 ]
  • [ 80793-25-5 ]
Reference: [1] Chinese Chemical Letters, 2016, vol. 27, # 4, p. 555 - 558
  • 8
  • [ 1200-07-3 ]
  • [ 80793-25-5 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 27, p. 7875 - 7877
  • 9
  • [ 1200-07-3 ]
  • [ 62129-39-9 ]
Reference: [1] ACS Catalysis, 2015, vol. 5, # 9, p. 5410 - 5413
  • 10
  • [ 24424-99-5 ]
  • [ 1200-07-3 ]
  • [ 4248-19-5 ]
  • [ 62129-39-9 ]
Reference: [1] ACS Catalysis, 2015, vol. 5, # 9, p. 5410 - 5413
  • 11
  • [ 1200-07-3 ]
  • [ 215453-51-3 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 5, p. 725 - 730
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5522 - 5537
  • 12
  • [ 1200-07-3 ]
  • [ 223671-15-6 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 5, p. 725 - 730
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5522 - 5537
[3] Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10464 - 10467
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