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[ CAS No. 28741-07-3 ] {[proInfo.proName]}

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Chemical Structure| 28741-07-3
Chemical Structure| 28741-07-3
Structure of 28741-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28741-07-3 ]

CAS No. :28741-07-3 MDL No. :MFCD06201026
Formula : C7H17BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JDHPHWYPXVFZKA-UHFFFAOYSA-N
M.W : 144.02 Pubchem ID :15061385
Synonyms :

Calculated chemistry of [ 28741-07-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.9
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : -0.2
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.57 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -3.08
Solubility : 0.12 mg/ml ; 0.000835 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.56
Solubility : 3.94 mg/ml ; 0.0274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 28741-07-3 ]

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 [ 28741-07-3 ]

* 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 [ 28741-07-3 ]

[ 28741-07-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 688-74-4 ]
  • [ 7732-18-5 ]
  • [ 42092-01-3 ]
  • [ 28741-07-3 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), [2] Acta Chemica Scandinavica (1947-1973), 1957, vol. 11, p. 404 - 405
[3] , Gmelin Handbook: B: B-Verb.13, 4.7.2.5, page 209 - 219,
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