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[ CAS No. 500298-30-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 500298-30-6
Chemical Structure| 500298-30-6
Chemical Structure| 500298-30-6
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Product Details of [ 500298-30-6 ]

CAS No. :500298-30-6 MDL No. :MFCD11101044
Formula : C7H6BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ORSPVBUIPTYLLO-UHFFFAOYSA-N
M.W : 232.03 Pubchem ID :258734
Synonyms :

Calculated chemistry of [ 500298-30-6 ]

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 : 0.0
Molar Refractivity : 49.46
TPSA : 55.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.214 mg/ml ; 0.000923 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.144 mg/ml ; 0.000619 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.399 mg/ml ; 0.00172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 500298-30-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 500298-30-6 ]

* 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 [ 500298-30-6 ]
  • Downstream synthetic route of [ 500298-30-6 ]

[ 500298-30-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 76361-99-4 ]
  • [ 77-78-1 ]
  • [ 500298-30-6 ]
Reference: [1] Yakugaku Zasshi, 1955, vol. 75, p. 1128,1131[2] Chem.Abstr., 1956, p. 5560
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