Home Cart 0 Sign in  

[ CAS No. 95058-81-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95058-81-4
Chemical Structure| 95058-81-4
Structure of 95058-81-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 95058-81-4 ]

Related Doc. of [ 95058-81-4 ]

Alternatived Products of [ 95058-81-4 ]

Product Details of [ 95058-81-4 ]

CAS No. :95058-81-4 MDL No. :
Formula : C9H11F2N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :SDUQYLNIPVEERB-QPPQHZFASA-N
M.W : 263.20 Pubchem ID :60750
Synonyms :
LY 188011;DDFC;NSC 613327

Calculated chemistry of [ 95058-81-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 54.83
TPSA : 110.6 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) : -8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : -1.46
Log Po/w (WLOGP) : -0.76
Log Po/w (MLOGP) : -1.61
Log Po/w (SILICOS-IT) : -0.94
Consensus Log Po/w : -0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 56.7 mg/ml ; 0.215 mol/l
Class : Very soluble
Log S (Ali) : -0.36
Solubility : 115.0 mg/ml ; 0.438 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.34
Solubility : 121.0 mg/ml ; 0.459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.71

Safety of [ 95058-81-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 95058-81-4 ]

* 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 [ 95058-81-4 ]
  • Downstream synthetic route of [ 95058-81-4 ]

[ 95058-81-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 95058-81-4 ]
  • [ 114248-23-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 27, p. 7911 - 7914[2] Angew. Chem., 2015, vol. 127, # 27, p. 8022 - 8025,4
Same Skeleton Products
Historical Records