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[ CAS No. 221037-98-5 ] {[proInfo.proName]}

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Chemical Structure| 221037-98-5
Chemical Structure| 221037-98-5
Structure of 221037-98-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 221037-98-5 ]

CAS No. :221037-98-5 MDL No. :MFCD01319015
Formula : C6H6BIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :REEUXWXIMNEIIN-UHFFFAOYSA-N
M.W : 247.83 Pubchem ID :2734362
Synonyms :

Calculated chemistry of [ 221037-98-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.98
TPSA : 40.46 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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : -0.03
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.51 mg/ml ; 0.00206 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.87 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.41 mg/ml ; 0.0057 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 221037-98-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 221037-98-5 ]

* 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 [ 221037-98-5 ]
  • Downstream synthetic route of [ 221037-98-5 ]

[ 221037-98-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 688-74-4 ]
  • [ 626-00-6 ]
  • [ 221037-98-5 ]
Reference: [1] Journal of the American Chemical Society, 1955, vol. 77, p. 4834,4837
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