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[ CAS No. 103030-28-0 ] {[proInfo.proName]}

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Chemical Structure| 103030-28-0
Chemical Structure| 103030-28-0
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Product Details of [ 103030-28-0 ]

CAS No. :103030-28-0 MDL No. :MFCD00484433
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :WPSHYKVAGQUPJD-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :2905902
Synonyms :

Calculated chemistry of [ 103030-28-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.43
TPSA : 33.12 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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0442 mg/ml ; 0.000186 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.123 mg/ml ; 0.000516 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.0101 mg/ml ; 0.0000425 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 103030-28-0 ]

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 [ 103030-28-0 ]

* 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 [ 103030-28-0 ]
  • Downstream synthetic route of [ 103030-28-0 ]

[ 103030-28-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 37509-21-0 ]
  • [ 877-42-9 ]
  • [ 103030-28-0 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 106,108
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