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[ CAS No. 4214-75-9 ] {[proInfo.proName]}

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Chemical Structure| 4214-75-9
Chemical Structure| 4214-75-9
Structure of 4214-75-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4214-75-9 ]

CAS No. :4214-75-9 MDL No. :MFCD00006314
Formula : C5H5N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BPYHGTCRXDWOIQ-UHFFFAOYSA-N
M.W : 139.11 Pubchem ID :77887
Synonyms :

Calculated chemistry of [ 4214-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.46
TPSA : 84.73 ?2

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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.64
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : -1.44
Consensus Log Po/w : -0.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.22 mg/ml ; 0.0232 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 0.794 mg/ml ; 0.00571 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.02
Solubility : 13.3 mg/ml ; 0.0957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 4214-75-9 ]

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

Application In Synthesis of [ 4214-75-9 ]

* 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 [ 4214-75-9 ]
  • Downstream synthetic route of [ 4214-75-9 ]

[ 4214-75-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4214-75-9 ]
  • [ 74-88-4 ]
  • [ 4093-88-3 ]
Reference: [1] Chemische Berichte, 1928, vol. 61, p. 1230[2] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1928, vol. 60, p. 975
[3] Chemische Berichte, 1928, vol. 61, p. 1230[4] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1928, vol. 60, p. 975
  • 2
  • [ 4214-75-9 ]
  • [ 426463-09-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 21, p. 4755 - 4761
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