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[ CAS No. 118-70-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 118-70-7
Chemical Structure| 118-70-7
Structure of 118-70-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 118-70-7 ]

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Product Details of [ 118-70-7 ]

CAS No. :118-70-7 MDL No. :MFCD00023271
Formula : C4H7N5 Boiling Point : No data available
Linear Structure Formula :C4HN2(NH2)3 InChI Key :MPNBXFXEMHPGTK-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :67049
Synonyms :

Calculated chemistry of [ 118-70-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 35.25
TPSA : 103.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : -1.17
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -1.46
Log Po/w (SILICOS-IT) : -1.08
Consensus Log Po/w : -0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 53.1 mg/ml ; 0.425 mol/l
Class : Very soluble
Log S (Ali) : -0.52
Solubility : 38.0 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 36.7 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 118-70-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 118-70-7 ]

* 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 [ 118-70-7 ]

[ 118-70-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 29767-70-2 ]
  • [ 118-70-7 ]
  • [ 66224-66-6 ]
  • [ 22387-37-7 ]
  • 2
  • [ 1798-83-0 ]
  • [ 118-70-7 ]
  • 6-amino-4-(4-chlorophenyl)-2,3-dihydropyrimido[4,5-b][1,4]diazepine [ No CAS ]
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