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[ CAS No. 17745-45-8 ] {[proInfo.proName]}

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Chemical Structure| 17745-45-8
Chemical Structure| 17745-45-8
Structure of 17745-45-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 17745-45-8 ]

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Product Details of [ 17745-45-8 ]

CAS No. :17745-45-8 MDL No. :MFCD01074564
Formula : C3H9BO2 Boiling Point : -
Linear Structure Formula :C3H7B(OH)2 InChI Key :JAQOMSTTXPGKTN-UHFFFAOYSA-N
M.W : 87.91 Pubchem ID :351065
Synonyms :

Calculated chemistry of [ 17745-45-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 25.67
TPSA : 40.46 ?2

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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : -0.13
Log Po/w (MLOGP) : -0.63
Log Po/w (SILICOS-IT) : -1.67
Consensus Log Po/w : -0.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.52
Solubility : 26.7 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (Ali) : -0.84
Solubility : 12.8 mg/ml ; 0.146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.13
Solubility : 120.0 mg/ml ; 1.36 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 17745-45-8 ]

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 [ 17745-45-8 ]

* 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.

  • Downstream synthetic route of [ 17745-45-8 ]
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