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[ CAS No. 175883-60-0 ] {[proInfo.proName]}

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Chemical Structure| 175883-60-0
Chemical Structure| 175883-60-0
Structure of 175883-60-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 175883-60-0 ]

CAS No. :175883-60-0 MDL No. :MFCD04039888
Formula : C7H8BClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VUTJHOWRPUPHIG-UHFFFAOYSA-N
M.W : 186.40 Pubchem ID :3247522
Synonyms :

Calculated chemistry of [ 175883-60-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.77
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 0.03
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 0.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.37 mg/ml ; 0.00734 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.56 mg/ml ; 0.00834 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.73 mg/ml ; 0.00927 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 175883-60-0 ]

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

Application In Synthesis of [ 175883-60-0 ]

* 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 [ 175883-60-0 ]
  • Downstream synthetic route of [ 175883-60-0 ]

[ 175883-60-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 766-51-8 ]
  • [ 7732-18-5 ]
  • [ 73183-34-3 ]
  • [ 89694-47-3 ]
  • [ 175883-60-0 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 4, p. 886 - 889
  • 2
  • [ 50638-47-6 ]
  • [ 175883-60-0 ]
Reference: [1] Patent: US5739166, 1998, A,
[2] Patent: EP1396487, 2004, A1, . Location in patent: Page 13
  • 3
  • [ 766-51-8 ]
  • [ 7732-18-5 ]
  • [ 73183-34-3 ]
  • [ 89694-47-3 ]
  • [ 175883-60-0 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 4, p. 886 - 889
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