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[ CAS No. 554-01-8 ] {[proInfo.proName]}

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Chemical Structure| 554-01-8
Chemical Structure| 554-01-8
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Product Details of [ 554-01-8 ]

CAS No. :554-01-8 MDL No. :MFCD00233537
Formula : C5H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :LRSASMSXMSNRBT-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :65040
Synonyms :

Calculated chemistry of [ 554-01-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.23
TPSA : 71.77 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) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : -0.92
Log Po/w (WLOGP) : -0.33
Log Po/w (MLOGP) : -0.44
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : -0.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.53
Solubility : 37.0 mg/ml ; 0.295 mol/l
Class : Very soluble
Log S (Ali) : -0.1
Solubility : 98.6 mg/ml ; 0.788 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 3.57 mg/ml ; 0.0285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 554-01-8 ]

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 [ 554-01-8 ]

* 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.

  • Upstream synthesis route of [ 554-01-8 ]
  • Downstream synthetic route of [ 554-01-8 ]

[ 554-01-8 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 554-01-8 ]
  • [ 2140-61-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 6, p. 1043 - 1050
  • 2
  • [ 144782-14-9 ]
  • [ 554-01-8 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 14, p. 3152 - 3168
[2] Tetrahedron Letters, 1992, vol. 33, # 37, p. 5335 - 5338
[3] Patent: US5359067, 1994, A,
  • 3
  • [ 7087-68-5 ]
  • [ 554-01-8 ]
Reference: [1] Patent: US2006/40308, 2006, A1,
  • 4
  • [ 2140-61-6 ]
  • [ 554-01-8 ]
  • [ 1123-95-1 ]
  • [ 19235-17-7 ]
Reference: [1] Chemistry Letters, 1991, p. 1591 - 1594
  • 5
  • [ 838-07-3 ]
  • [ 554-01-8 ]
  • [ 1123-95-1 ]
  • [ 7226-77-9 ]
  • [ 137017-45-9 ]
Reference: [1] Chemistry Letters, 1991, p. 1591 - 1594
  • 6
  • [ 65-71-4 ]
  • [ 554-01-8 ]
Reference: [1] European Journal of Organic Chemistry, 2006, # 14, p. 3152 - 3168
[2] Tetrahedron Letters, 1992, vol. 33, # 37, p. 5335 - 5338
  • 7
  • [ 54410-87-6 ]
  • [ 554-01-8 ]
Reference: [1] American Chemical Journal, 1904, vol. 31, p. 603
[2] Journal of the American Chemical Society, 1929, vol. 51, p. 1241
  • 8
  • [ 25902-89-0 ]
  • [ 554-01-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1989, vol. 54, # 8, p. 2190 - 2210
  • 9
  • [ 50-89-5 ]
  • [ 554-01-8 ]
Reference: [1] Nucleosides and Nucleotides, 1996, vol. 15, # 4, p. 907 - 921
  • 10
  • [ 7390-56-9 ]
  • [ 554-01-8 ]
Reference: [1] Journal of Biological Chemistry, 1949, vol. 177, p. 357,358
  • 11
  • [ 6217-61-4 ]
  • [ 554-01-8 ]
Reference: [1] Journal of Biological Chemistry, 1949, vol. 177, p. 357,358
  • 12
  • [ 13480-96-1 ]
  • [ 554-01-8 ]
Reference: [1] American Chemical Journal, 1904, vol. 31, p. 603
  • 13
  • [ 838-07-3 ]
  • [ 554-01-8 ]
Reference: [1] Journal of pharmaceutical sciences, 1989, vol. 78, # 10, p. 802 - 806
  • 14
  • [ 54410-87-6 ]
  • [ 64-17-5 ]
  • [ 7722-84-1 ]
  • [ 554-01-8 ]
  • [ 98432-46-3 ]
Reference: [1] Scientia Sinica (English Edition), 1957, vol. 6, p. 477,484[2] Zhurnal Obshchei Khimii, 1958, vol. 28, p. 1483,1487; engl. Ausg. S. 1533, 1537
  • 15
  • [ 554-01-8 ]
  • [ 1123-95-1 ]
Reference: [1] Free Radical Biology and Medicine, 2013, vol. 60, p. 177 - 182
  • 16
  • [ 2140-61-6 ]
  • [ 554-01-8 ]
  • [ 1123-95-1 ]
  • [ 19235-17-7 ]
Reference: [1] Chemistry Letters, 1991, p. 1591 - 1594
  • 17
  • [ 838-07-3 ]
  • [ 554-01-8 ]
  • [ 1123-95-1 ]
  • [ 7226-77-9 ]
  • [ 137017-45-9 ]
Reference: [1] Chemistry Letters, 1991, p. 1591 - 1594
  • 18
  • [ 554-01-8 ]
  • [ 1123-95-1 ]
  • [ 71-30-7 ]
  • [ 65-71-4 ]
Reference: [1] Chemical Research in Toxicology, 1996, vol. 9, # 4, p. 745 - 750
  • 19
  • [ 554-01-8 ]
  • [ 69256-17-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1983, vol. 26, # 2, p. 152 - 156
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