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[ CAS No. 870521-30-5 ] {[proInfo.proName]}

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Chemical Structure| 870521-30-5
Chemical Structure| 870521-30-5
Structure of 870521-30-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 870521-30-5 ]

CAS No. :870521-30-5 MDL No. :MFCD07368870
Formula : C8H12BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SGEOBUJTURUUJE-UHFFFAOYSA-N
M.W : 181.00 Pubchem ID :44754864
Synonyms :

Calculated chemistry of [ 870521-30-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.17
TPSA : 62.58 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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : -0.45
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : -0.76
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.08 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 3.16 mg/ml ; 0.0175 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 6.02 mg/ml ; 0.0333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 870521-30-5 ]

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 [ 870521-30-5 ]

* 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 [ 870521-30-5 ]
  • Downstream synthetic route of [ 870521-30-5 ]

[ 870521-30-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 870521-31-6 ]
  • [ 870521-30-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 1, p. 77 - 105
  • 2
  • [ 870521-31-6 ]
  • [ 5419-55-6 ]
  • [ 870521-30-5 ]
Reference: [1] Patent: WO2005/116000, 2005, A1, . Location in patent: Page/Page column 52-53
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