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[ CAS No. 6945-92-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6945-92-2
Chemical Structure| 6945-92-2
Structure of 6945-92-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6945-92-2 ]

CAS No. :6945-92-2 MDL No. :MFCD00012923
Formula : C4H11ClN2O2 Boiling Point : -
Linear Structure Formula :NH2NHCH2COOC2H5·HCl InChI Key :HZZRIIPYFPIKHR-UHFFFAOYSA-N
M.W : 154.60 Pubchem ID :11593468
Synonyms :

Calculated chemistry of [ 6945-92-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.1
TPSA : 64.35 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) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : -0.19
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.62
Solubility : 36.9 mg/ml ; 0.238 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 13.8 mg/ml ; 0.0896 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.41
Solubility : 60.6 mg/ml ; 0.392 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 6945-92-2 ]

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

Application In Synthesis of [ 6945-92-2 ]

* 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 [ 6945-92-2 ]
  • Downstream synthetic route of [ 6945-92-2 ]

[ 6945-92-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 14150-64-2 ]
  • [ 6945-92-2 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 167
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