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[ CAS No. 60-27-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 60-27-5
Chemical Structure| 60-27-5
Chemical Structure| 60-27-5
Structure of 60-27-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60-27-5 ]

CAS No. :60-27-5 MDL No. :MFCD00059730
Formula : C4H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :DDRJAANPRJIHGJ-UHFFFAOYSA-N
M.W : 113.12 Pubchem ID :588
Synonyms :
NSC13123
Chemical Name :2-Amino-1-methyl-1,5-dihydro-4H-imidazol-4-one

Calculated chemistry of [ 60-27-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.55
TPSA : 56.19 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : -1.76
Log Po/w (WLOGP) : -1.78
Log Po/w (MLOGP) : -0.93
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : -0.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.57
Solubility : 418.0 mg/ml ; 3.69 mol/l
Class : Highly soluble
Log S (Ali) : 1.1
Solubility : 1410.0 mg/ml ; 12.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.35
Solubility : 50.6 mg/ml ; 0.448 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 60-27-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 60-27-5 ]

* 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 [ 60-27-5 ]
  • Downstream synthetic route of [ 60-27-5 ]

[ 60-27-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 60-27-5 ]
  • [ 64-17-5 ]
  • [ 15366-32-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 12, p. 5173 - 5181
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