Alternatived Products of [ 6531-74-4 ]
Product Details of [ 6531-74-4 ]
CAS No. : 6531-74-4
MDL No. : MFCD18803119
Formula :
C7 H8 N4 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HCMIDSSYADDADC-UHFFFAOYSA-N
M.W :
164.17
Pubchem ID : 14045774
Synonyms :
Calculated chemistry of [ 6531-74-4 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.0
Num. rotatable bonds :
3
Num. H-bond acceptors :
3.0
Num. H-bond donors :
3.0
Molar Refractivity :
43.53
TPSA :
91.86 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) :
-7.32 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.37
Log Po/w (XLOGP3) :
-0.02
Log Po/w (WLOGP) :
-0.3
Log Po/w (MLOGP) :
-0.63
Log Po/w (SILICOS-IT) :
-0.29
Consensus Log Po/w :
-0.17
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.02
Solubility :
15.8 mg/ml ; 0.0961 mol/l
Class :
Very soluble
Log S (Ali) :
-1.46
Solubility :
5.7 mg/ml ; 0.0347 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.75
Solubility :
2.92 mg/ml ; 0.0178 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.41
Application In Synthesis of [ 6531-74-4 ]
* 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.
Downstream synthetic route of [ 6531-74-4 ]
1
[ 1570-45-2 ]
[ 113-00-8 ]
[ 6531-74-4 ]
Yield Reaction Conditions Operation in experiment
With ethanol
2
[ 100-48-1 ]
[ 6531-74-4 ]
[ 42518-12-7 ]
Yield Reaction Conditions Operation in experiment
74%
at 165 - 180℃; for 9h;
Reference:
[1]Kelarev, V. I.; Karakhanov, R. A.; Bellul', M.; Ushakova, R. L.; Mikaya, A. I.
[Chemistry of Heterocyclic Compounds, 1988, p. 550 - 555][Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 5, p. 674 - 680]
3
[ 1570-45-2 ]
[ 50-01-1 ]
[ 6531-74-4 ]
Yield Reaction Conditions Operation in experiment
91%
With sodium ethanolate In ethanol for 12h; Heating;
Reference:
[1]Kelarev, V. I.; Karakhanov, R. A.; Bellul', M.; Ushakova, R. L.; Mikaya, A. I.
[Chemistry of Heterocyclic Compounds, 1988, p. 550 - 555][Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 5, p. 674 - 680]
4
[ 6531-74-4 ]
[ 629-63-0 ]
[ 119294-53-0 ]
Yield Reaction Conditions Operation in experiment
76%
at 165 - 180℃; for 9h;
Reference:
[1]Kelarev, V. I.; Karakhanov, R. A.; Bellul', M.; Ushakova, R. L.; Mikaya, A. I.
[Chemistry of Heterocyclic Compounds, 1988, p. 550 - 555][Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 5, p. 674 - 680]
5
[ 6531-74-4 ]
[ 100-47-0 ]
[ 119294-51-8 ]
Yield Reaction Conditions Operation in experiment
76%
at 165 - 180℃; for 9h;
Reference:
[1]Kelarev, V. I.; Karakhanov, R. A.; Bellul', M.; Ushakova, R. L.; Mikaya, A. I.
[Chemistry of Heterocyclic Compounds, 1988, p. 550 - 555][Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 5, p. 674 - 680]
6
[ 6531-74-4 ]
[ 75-05-8 ]
[ 119294-52-9 ]
Yield Reaction Conditions Operation in experiment
60%
for 19h; Heating;
Reference:
[1]Kelarev, V. I.; Karakhanov, R. A.; Bellul', M.; Ushakova, R. L.; Mikaya, A. I.
[Chemistry of Heterocyclic Compounds, 1988, p. 550 - 555][Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 5, p. 674 - 680]
Yield Reaction Conditions Operation in experiment
Isonicotinsaeure, Guanidin;
Pyridin-carbonsaeure-(4)-ethylester, Guanidin (in A.);
Aus Isomicotinsaeureethylester und Guanidin;