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[ CAS No. 213211-69-9 ] {[proInfo.proName]}

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Chemical Structure| 213211-69-9
Chemical Structure| 213211-69-9
Structure of 213211-69-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 213211-69-9 ]

CAS No. :213211-69-9 MDL No. :MFCD00674027
Formula : C8H11BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DGFCTCGCMKEILT-UHFFFAOYSA-N
M.W :165.98 Pubchem ID :2734902
Synonyms :

Calculated chemistry of [ 213211-69-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.57
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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : -0.23
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.81 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (Ali) : -1.8
Solubility : 2.64 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.56 mg/ml ; 0.0154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 213211-69-9 ]

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 [ 213211-69-9 ]

* 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 [ 213211-69-9 ]
  • Downstream synthetic route of [ 213211-69-9 ]

[ 213211-69-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 688-74-4 ]
  • [ 41842-29-9 ]
  • [ 213211-69-9 ]
Reference: [1] Journal of the American Chemical Society, 1934, vol. 56, p. 937,938, 941
  • 2
  • [ 688-74-4 ]
  • [ 7732-18-5 ]
  • [ 41842-29-9 ]
  • [ 213211-69-9 ]
Reference: [1] Journal of the American Chemical Society, [2] Journal of the American Chemical Society, 1934, vol. 56, p. 937 - 941
[3] , Gmelin Handbook: B: B-Verb.13, 4.7.2.6, page 219 - 226,
  • 3
  • [ 92838-43-2 ]
  • [ 213211-69-9 ]
Reference: [1] Chemische Berichte, 1894, vol. 27, p. 262
[2] , Gmelin Handbook: B: B-Verb.9, 5.2.6, page 205 - 215,
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