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[ CAS No. 89641-18-9 ] {[proInfo.proName]}

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Chemical Structure| 89641-18-9
Chemical Structure| 89641-18-9
Structure of 89641-18-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89641-18-9 ]

CAS No. :89641-18-9 MDL No. :MFCD01318985
Formula : C6H9BN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LKGKUACPLXCVOF-UHFFFAOYSA-N
M.W : 183.96 Pubchem ID :2736209
Synonyms :

Calculated chemistry of [ 89641-18-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.84
TPSA : 84.7 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) : -7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.28
Log Po/w (WLOGP) : -1.83
Log Po/w (MLOGP) : -2.16
Log Po/w (SILICOS-IT) : -1.65
Consensus Log Po/w : -1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 20.8 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 16.8 mg/ml ; 0.0913 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.8
Solubility : 29.2 mg/ml ; 0.159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 89641-18-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 89641-18-9 ]

* 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 [ 89641-18-9 ]
  • Downstream synthetic route of [ 89641-18-9 ]

[ 89641-18-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 298-12-4 ]
  • [ 89641-18-9 ]
  • [ 52606-02-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 28, p. 8201 - 8205[2] Angew. Chem., 2017, vol. 129, # 28, p. 8313 - 8317,5
  • 2
  • [ 56686-16-9 ]
  • [ 89641-18-9 ]
Reference: [1] Journal of Materials Chemistry C, 2017, vol. 5, # 37, p. 9638 - 9650
  • 3
  • [ 7647-01-0 ]
  • [ 89641-18-9 ]
Reference: [1] Journal of Materials Chemistry C, 2017, vol. 5, # 37, p. 9638 - 9650
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