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[ CAS No. 608-34-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 608-34-4
Chemical Structure| 608-34-4
Chemical Structure| 608-34-4
Structure of 608-34-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 608-34-4 ]

CAS No. :608-34-4 MDL No. :MFCD00038014
Formula : C5H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VPLZGVOSFFCKFC-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :79066
Synonyms :

Calculated chemistry of [ 608-34-4 ]

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 : 1.0
Molar Refractivity : 32.58
TPSA : 54.86 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) : -7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : -0.79
Log Po/w (WLOGP) : -0.93
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : 0.63
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) : -0.62
Solubility : 30.4 mg/ml ; 0.241 mol/l
Class : Very soluble
Log S (Ali) : 0.12
Solubility : 165.0 mg/ml ; 1.31 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.99
Solubility : 13.0 mg/ml ; 0.103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 608-34-4 ]

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 [ 608-34-4 ]

* 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 [ 608-34-4 ]
  • Downstream synthetic route of [ 608-34-4 ]

[ 608-34-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 512-56-1 ]
  • [ 71-30-7 ]
  • [ 4776-08-3 ]
  • [ 608-34-4 ]
  • [ 1122-47-0 ]
  • [ 6749-87-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 277 - 278
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