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[ CAS No. 101251-09-6 ] {[proInfo.proName]}

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Chemical Structure| 101251-09-6
Chemical Structure| 101251-09-6
Structure of 101251-09-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101251-09-6 ]

CAS No. :101251-09-6 MDL No. :MFCD02179451
Formula : C8H10BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VYEWTHXZHHATTA-UHFFFAOYSA-N
M.W : 178.98 Pubchem ID :2734657
Synonyms :

Calculated chemistry of [ 101251-09-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 50.58
TPSA : 69.56 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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : -0.87
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : -1.19
Consensus Log Po/w : -0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 14.4 mg/ml ; 0.0807 mol/l
Class : Very soluble
Log S (Ali) : -1.01
Solubility : 17.4 mg/ml ; 0.0973 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 3.79 mg/ml ; 0.0212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 101251-09-6 ]

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 [ 101251-09-6 ]

* 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 [ 101251-09-6 ]
  • Downstream synthetic route of [ 101251-09-6 ]

[ 101251-09-6 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 119072-55-8 ]
  • [ 101251-09-6 ]
  • [ 556-08-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 38, p. 8078 - 8083
  • 2
  • [ 89415-43-0 ]
  • [ 75-36-5 ]
  • [ 101251-09-6 ]
YieldReaction ConditionsOperation in experiment
78.2% at 5 - 40℃; for 3 h; To a three-necked flask was added 13.7 g (0.1 mol) of 4-aminobenzeneboronic acid and 100 mL of trichloromethane, After sufficiently stirring, the mixture was cooled to 5 °C, and then 23.4 g (0.3 mol) of acetyl chloride was added dropwise, The reaction was stirred at 40 °C for 3 h, 150 mL of water was added, the solid was washed with stirring, filtered and dried, To give 14 g of white or off-white solid powder 4-acetamidophenylboronic acid in a yield of 78.2percent.
Reference: [1] Patent: CN106946920, 2017, A, . Location in patent: Paragraph 0017; 0018; 0020
  • 3
  • [ 13675-18-8 ]
  • [ 122-80-5 ]
  • [ 101251-09-6 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 21, p. 10568 - 10580
  • 4
  • [ 61676-62-8 ]
  • [ 103-88-8 ]
  • [ 101251-09-6 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 11, p. 3629 - 3634
  • 5
  • [ 24067-17-2 ]
  • [ 101251-09-6 ]
Reference: [1] Patent: CN106946920, 2017, A,
  • 6
  • [ 214360-60-8 ]
  • [ 101251-09-6 ]
Reference: [1] Central European Journal of Chemistry, 2013, vol. 11, # 2, p. 137 - 139
  • 7
  • [ 89415-43-0 ]
  • [ 64-19-7 ]
  • [ 101251-09-6 ]
Reference: [1] Arkiv foer Kemi, 1957, vol. 10, p. 479,504
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