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[ CAS No. 1171891-31-8 ] {[proInfo.proName]}

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Chemical Structure| 1171891-31-8
Chemical Structure| 1171891-31-8
Structure of 1171891-31-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1171891-31-8 ]

CAS No. :1171891-31-8 MDL No. :MFCD12923382
Formula : C12H18BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GZYZXNXJTPRMKF-UHFFFAOYSA-N
M.W : 219.09 Pubchem ID :57370080
Synonyms :

Calculated chemistry of [ 1171891-31-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.68
TPSA : 31.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.351 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.705 mg/ml ; 0.00322 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.021 mg/ml ; 0.0000959 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 1171891-31-8 ]

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 [ 1171891-31-8 ]

* 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.

  • Upstream synthesis route of [ 1171891-31-8 ]
  • Downstream synthetic route of [ 1171891-31-8 ]

[ 1171891-31-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 108-86-1 ]
  • [ 1171891-31-8 ]
  • [ 19352-29-5 ]
Reference: [1] European Journal of Organic Chemistry, 2012, # 3, p. 595 - 603
  • 2
  • [ 73183-34-3 ]
  • [ 3430-22-6 ]
  • [ 1171891-31-8 ]
Reference: [1] Patent: US2009/186840, 2009, A1, . Location in patent: Page/Page column 11
[2] European Journal of Organic Chemistry, 2012, # 3, p. 595 - 603
  • 3
  • [ 108-89-4 ]
  • [ 73183-34-3 ]
  • [ 1171891-31-8 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 11, p. 4287 - 4299
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