Home Cart 0 Sign in  

[ CAS No. 82571-53-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82571-53-7
Chemical Structure| 82571-53-7
Structure of 82571-53-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 82571-53-7 ]

Related Doc. of [ 82571-53-7 ]

Alternatived Products of [ 82571-53-7 ]

Product Details of [ 82571-53-7 ]

CAS No. :82571-53-7 MDL No. :MFCD00868231
Formula : C13H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SHZKQBHERIJWAO-AATRIKPKSA-N
M.W : 228.25 Pubchem ID :5282440
Synonyms :
OKY-046

Calculated chemistry of [ 82571-53-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.65
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.816 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 1.1 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.359 mg/ml ; 0.00157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 82571-53-7 ]

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 [ 82571-53-7 ]

* 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 [ 82571-53-7 ]
  • Downstream synthetic route of [ 82571-53-7 ]

[ 82571-53-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 78712-43-3 ]
  • [ 82571-53-7 ]
YieldReaction ConditionsOperation in experiment
194.3 g With sodium hydroxide In water at 20 - 60℃; for 2 h; Take 282g hydrochloric acid ozagrel monohydrate, add water 1270ml, heated to 60 , dissolved completely, add 1mol / L sodium hydroxide solution 1000ml, cooled to 20 , put it aside for 2 hours, filter, filter cake washed dry Was added to a mixed solution of 300 ml of methanol / 900 ml of purified water, heated to complete dissolution, cooled to 5 ° C, incubated for 4 h, filtered and dried at 50 ° C to obtain 194.3 g of ozagrel.Ozagrel HPLC purity is shown in Fig.
Reference: [1] Patent: CN106380448, 2017, A, . Location in patent: Paragraph 0046; 0047; 0048; 0049; 0050; 0051; 0052; 0053
  • 2
  • [ 78712-80-8 ]
  • [ 82571-53-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 10, p. 1139 - 1148
  • 3
  • [ 78712-67-1 ]
  • [ 82571-53-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 10, p. 1139 - 1148
  • 4
  • [ 143945-86-2 ]
  • [ 82571-53-7 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1992, vol. 81, # 8, p. 817 - 822
Same Skeleton Products
Historical Records