Alternatived Products of [ 271-95-4 ]
Product Details of [ 271-95-4 ] CAS No. : 271-95-4 MDL No. : MFCD00005852 Formula :
C7 H5 NO
Boiling Point : No data available Linear Structure Formula : - InChI Key : KTZQTRPPVKQPFO-UHFFFAOYSA-N M.W :
119.12
Pubchem ID : 71073 Synonyms :
Calculated chemistry of [ 271-95-4 ] Expand+ Physicochemical Properties Num. heavy atoms : 9 Num. arom. heavy atoms : 9 Fraction Csp3 : 0.0 Num. rotatable bonds : 0 Num. H-bond acceptors : 2.0 Num. H-bond donors : 0.0 Molar Refractivity : 34.01 TPSA : 26.03 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) : -5.87 cm/s
Lipophilicity Log Po/w (iLOGP) : 1.72 Log Po/w (XLOGP3) : 1.63 Log Po/w (WLOGP) : 1.83 Log Po/w (MLOGP) : 1.12 Log Po/w (SILICOS-IT) : 2.02 Consensus Log Po/w : 1.66
Druglikeness Lipinski : 0.0 Ghose : None Veber : 0.0 Egan : 0.0 Muegge : 1.0 Bioavailability Score : 0.55
Water Solubility Log S (ESOL) : -2.35 Solubility : 0.538 mg/ml ; 0.00451 mol/l Class : Soluble Log S (Ali) : -1.79 Solubility : 1.94 mg/ml ; 0.0162 mol/l Class : Very soluble Log S (SILICOS-IT) : -2.86 Solubility : 0.163 mg/ml ; 0.00137 mol/l Class : Soluble
Medicinal Chemistry PAINS : 0.0 alert Brenk : 0.0 alert Leadlikeness : 1.0 Synthetic accessibility : 2.39
Application In Synthesis of [ 271-95-4 ] * 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 [ 271-95-4 ] Downstream synthetic route of [ 271-95-4 ] 1 [ 271-95-4 ] [ 39835-28-4 ] Reference:
[1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 6, p. 1147 - 1150
[2] Journal of the American Chemical Society, 2000, vol. 122, # 6, p. 1022 - 1029
[3] Tetrahedron, 1967, vol. 23, p. 2001 - 2015
1 [ 20026-96-4 ] [ 271-95-4 ] (Z)-ethyl 3-(4-chlorophenyl)-3-(2-cyanophenoxy)acrylate [ No CAS ]