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[ CAS No. 301699-39-8 ] {[proInfo.proName]}

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Chemical Structure| 301699-39-8
Chemical Structure| 301699-39-8
Structure of 301699-39-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 301699-39-8 ]

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Product Details of [ 301699-39-8 ]

CAS No. :301699-39-8 MDL No. :MFCD01114648
Formula : C9H13BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WZUCSPWZHRVOSD-UHFFFAOYSA-N
M.W : 180.01 Pubchem ID :3817586
Synonyms :

Calculated chemistry of [ 301699-39-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.69
TPSA : 49.69 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : -0.01
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.34 mg/ml ; 0.00742 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.18 mg/ml ; 0.00657 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.16 mg/ml ; 0.00647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 301699-39-8 ]

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

Application In Synthesis of [ 301699-39-8 ]

* 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.

  • Downstream synthetic route of [ 301699-39-8 ]

[ 301699-39-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 301699-39-8 ]
  • [ 309947-86-2 ]
  • C24H31N5O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(II) nitrate hexahydrate; N,N,N,N,-tetramethylethylenediamine; oxygen; In methanol; at 20℃; for 24h; General procedure: To a solution of 3 (100 mg, 0.30 mmol) and (4-methoxy-3,5-dimethylphenyl)boronic acid(108 mg, 0.60 mmol) in dry MeOH (5.0 mL) was added Cu(NO3)2 (H2O)6 (800 muL of 0.14 Msolution in dry MeOH, 0.11 mmol) and TMEDA (800 muL of a 0.14 M solution in dry MeOH,0.11 mmol). The resulting mixture was stirred for 24 h at ambient temperature under O2.Volatiles were evaporated and the crude material was re-dissolved in CH2Cl2 and washed withsaturated EDTA (aq). The organic layer was dried over Na2SO4 and volatiles were removedunder reduced pressure. The crude material was dissolved in MeOH (4.0 mL). To this solution K2CO3 (100 mg, 0.72 mmol) was added and the mixture was stirred for 12 h at ambienttemperature. Volatiles were evaporated and the crude was partitioned (CH2Cl2//H2O). Theorganic layer was separated and dried over Na2SO4. Flash chromatography (70%EtOAc/Hexanes) gave 6c (27 mg, 0.73 mmol, 24%). 1H NMR (CDCl3, 500MHz) delta 8.82 (s, 1H),8.24 (s, 1H), 8.15 (s, 1H), 7.30 (s, 2H), 3.77 (s, 3H), 2.38 (s, 6H), 1.58 (s, 9H); 13C NMR(CDCl3, 125 MHz) delta 157.2, 153.6, 150.2, 149.8, 141.7, 132.9, 129.5, 124.2, 82.3, 59.8, 28.2,16.3; HRMS [M+H] = 370.1875; C19H24N5O3 = 370.1879.
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