Alternatived Products of [ 769-09-5 ]
Product Details of [ 769-09-5 ]
CAS No. : 769-09-5
MDL No. : MFCD20547499
Formula :
C7 H8 N2 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : YKUZYUUESIPGMR-UHFFFAOYSA-N
M.W :
152.15
Pubchem ID : 12791801
Synonyms :
Calculated chemistry of [ 769-09-5 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.14
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
40.06
TPSA :
65.09 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) :
-7.67 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.46
Log Po/w (XLOGP3) :
-0.62
Log Po/w (WLOGP) :
-0.52
Log Po/w (MLOGP) :
-0.2
Log Po/w (SILICOS-IT) :
0.04
Consensus Log Po/w :
0.03
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-0.73
Solubility :
28.3 mg/ml ; 0.186 mol/l
Class :
Very soluble
Log S (Ali) :
-0.27
Solubility :
80.8 mg/ml ; 0.531 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.07
Solubility :
13.0 mg/ml ; 0.0857 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.47
Application In Synthesis of [ 769-09-5 ]
* 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 [ 769-09-5 ]
Downstream synthetic route of [ 769-09-5 ]
1
[ 769-09-5 ]
[ 767-88-4 ]
Yield Reaction Conditions Operation in experiment
With phosphorus pentaoxide durch Destillation im Vakuum;
With trichlorophosphate at 100℃; im Rohr;
2
[ 769-09-5 ]
[ 15506-18-0 ]
3
[ 6456-44-6 ]
[ 701-44-0 ]
[ 769-09-5 ]
4
[ 6456-44-6 ]
[ 769-09-5 ]
Yield Reaction Conditions Operation in experiment
With potassium hydroxide; potassium hexacyanoferrate(III)
Reference:
[1]Bradlow; Vanderwerf
[Journal of Organic Chemistry, 1951, vol. 16, p. 73,79]
Holman; Wiegand
[Biochemical Journal, 1948, vol. 43, p. 423,425]
Pullman; Colowick
[Journal of Biological Chemistry, 1954, vol. 206, p. 121,125]
Ueda
[1950, vol. 22, p. 196][Chem.Abstr., 1952, p. 4541]
5
[ 6456-44-6 ]
potassium hexacyanoferrate(III)
[ No CAS ]
aqueous NaOH
[ No CAS ]
[ 701-44-0 ]
[ 769-09-5 ]