Home Cart 0 Sign in  
X

[ CAS No. 2586-99-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2586-99-4
Chemical Structure| 2586-99-4
Chemical Structure| 2586-99-4
Structure of 2586-99-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2586-99-4 ]

Related Doc. of [ 2586-99-4 ]

Alternatived Products of [ 2586-99-4 ]

Product Details of [ 2586-99-4 ]

CAS No. :2586-99-4 MDL No. :MFCD15143376
Formula : C5H6N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SXBHXFMYNOLWEC-UHFFFAOYSA-N
M.W : 154.13 Pubchem ID :21813896
Synonyms :

Calculated chemistry of [ 2586-99-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.87
TPSA : 110.75 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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : -1.48
Log Po/w (SILICOS-IT) : -2.13
Consensus Log Po/w : -0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 8.49 mg/ml ; 0.0551 mol/l
Class : Very soluble
Log S (Ali) : -2.08
Solubility : 1.27 mg/ml ; 0.00823 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.67
Solubility : 32.7 mg/ml ; 0.212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 2586-99-4 ]

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 [ 2586-99-4 ]

* 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 [ 2586-99-4 ]
  • Downstream synthetic route of [ 2586-99-4 ]

[ 2586-99-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2604-39-9 ]
  • [ 2586-99-4 ]
Reference: [1] Patent: US2004/116466, 2004, A1,
[2] Roczniki Chemii, 1956, vol. 30, p. 1139,1145[3] Chem.Abstr., <1957> 12089,
[4] Journal of Heterocyclic Chemistry, 1965, vol. 2, p. 196,200
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2586-99-4 ]

Amines

Chemical Structure| 3073-30-1

[ 3073-30-1 ]

3,5-Dinitropyridin-2-amine

Similarity: 0.89

Chemical Structure| 3537-14-2

[ 3537-14-2 ]

5-Nitro-2,3-pyridinediamine

Similarity: 0.89

Chemical Structure| 4214-76-0

[ 4214-76-0 ]

2-Amino-5-nitropyridine

Similarity: 0.88

Chemical Structure| 4487-50-7

[ 4487-50-7 ]

4-Nitropyridin-2-amine

Similarity: 0.86

Chemical Structure| 24501-21-1

[ 24501-21-1 ]

3-Nitropyridine-2,4-diamine

Similarity: 0.86

Nitroes

Chemical Structure| 3073-30-1

[ 3073-30-1 ]

3,5-Dinitropyridin-2-amine

Similarity: 0.89

Chemical Structure| 3537-14-2

[ 3537-14-2 ]

5-Nitro-2,3-pyridinediamine

Similarity: 0.89

Chemical Structure| 4214-76-0

[ 4214-76-0 ]

2-Amino-5-nitropyridine

Similarity: 0.88

Chemical Structure| 4487-50-7

[ 4487-50-7 ]

4-Nitropyridin-2-amine

Similarity: 0.86

Chemical Structure| 24501-21-1

[ 24501-21-1 ]

3-Nitropyridine-2,4-diamine

Similarity: 0.86

Related Parent Nucleus of
[ 2586-99-4 ]

Pyridines

Chemical Structure| 3073-30-1

[ 3073-30-1 ]

3,5-Dinitropyridin-2-amine

Similarity: 0.89

Chemical Structure| 3537-14-2

[ 3537-14-2 ]

5-Nitro-2,3-pyridinediamine

Similarity: 0.89

Chemical Structure| 4214-76-0

[ 4214-76-0 ]

2-Amino-5-nitropyridine

Similarity: 0.88

Chemical Structure| 4487-50-7

[ 4487-50-7 ]

4-Nitropyridin-2-amine

Similarity: 0.86

Chemical Structure| 24501-21-1

[ 24501-21-1 ]

3-Nitropyridine-2,4-diamine

Similarity: 0.86