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[ CAS No. 1025010-58-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1025010-58-5
Chemical Structure| 1025010-58-5
Structure of 1025010-58-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1025010-58-5 ]

CAS No. :1025010-58-5 MDL No. :MFCD05256435
Formula : C10H10BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IFARJKOFXMGAPR-UHFFFAOYSA-N
M.W : 187.00 Pubchem ID :4715077
Synonyms :

Calculated chemistry of [ 1025010-58-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.53
TPSA : 53.35 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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : 0.28
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.776 mg/ml ; 0.00415 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.22 mg/ml ; 0.00651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.196 mg/ml ; 0.00105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1025010-58-5 ]

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

Application In Synthesis of [ 1025010-58-5 ]

* 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.

  • Downstream synthetic route of [ 1025010-58-5 ]

[ 1025010-58-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1025010-58-5 ]
  • [ 1210043-68-7 ]
  • [ 1210043-99-4 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate In ethanol; water; toluene at 70℃; L Tert-butyl 2-(benzofuran-2-carbonylamino)-4-(trifluoromethylsulfonyloxy)thiophene-3-carboxylate (7), (8-methyl-5-quinolyl)boronic acid (48), Tetrakis(triphenylphosphine)palladium(0), and sodium carbonate, were combined in 2: 1: 1 ethanol, toluene and water the biphasic mixture was stirred vigorously in sealed vial at 70 0C. After 2 hours, the mixture was filtered through Celite and the Celite rinsed with methylene chloride. The organic fraction of the filtrate was washed with water, dried with sodium sulfate, filtered, concentrated, triturated in methanol, centrifuged, decanted and the resulting solid was dried under vacuum and treated with a 1 : 1 mixture of methylene chloride and trifluoroacetic acid. After 4 hours the mixture was concentrated in vacuo, and the residue triturated in methylene chloride, centrifuged, decanted and dried under high vacuum to give 49A as a white powder (18.1 mg, 31 %). 1H NMR (500 MHz, DMSO de) δ = 12.93 (br, 1 H), 12.60 (s, 1 H), 8.94 (m, 1 H), 8.01 (d, 1 H), 7.89 (s, 1 H), 7.87 (d, 1 H),7.75 (d, 1 H), 7.66 (d, 1 H), 7.57 (t, 1 H), 7.54 (dd, 1 H), 7.44-7.41 (m, 3 H), 7.11 (s, 1 H),2.76 (s, 3 H) ppm. ESI MS [M + H] 429.22.
  • 2
  • [ 1025010-58-5 ]
  • [ 100-39-0 ]
  • C17H15N [ No CAS ]
YieldReaction ConditionsOperation in experiment
62% With (triphenylphosphine)gold(I) chloride; caesium carbonate In 1,2-dichloro-ethane at 80℃; for 12h; Inert atmosphere;
  • 3
  • [ 1025010-58-5 ]
  • Ac-Gly-Pro-Dha-Phe-NH<SUB>2</SUB> [ No CAS ]
  • C31H36N6O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With lumiflavin In aq. phosphate buffer for 6h; Irradiation; Inert atmosphere; chemoselective reaction;
Same Skeleton Products
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