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[ CAS No. 5325-64-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5325-64-4
Chemical Structure| 5325-64-4
Structure of 5325-64-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5325-64-4 ]

CAS No. :5325-64-4 MDL No. :MFCD00058283
Formula : C3H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :VVIXOTCTYAILNP-UHFFFAOYSA-N
M.W : 124.57 Pubchem ID :13892956
Synonyms :

Calculated chemistry of [ 5325-64-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.21
TPSA : 55.12 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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.46
Log Po/w (WLOGP) : -0.51
Log Po/w (MLOGP) : -0.8
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.19
Solubility : 80.3 mg/ml ; 0.645 mol/l
Class : Very soluble
Log S (Ali) : -0.23
Solubility : 73.1 mg/ml ; 0.587 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.21
Solubility : 76.5 mg/ml ; 0.614 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5325-64-4 ]

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 [ 5325-64-4 ]

* 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 [ 5325-64-4 ]
  • Downstream synthetic route of [ 5325-64-4 ]

[ 5325-64-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79-07-2 ]
  • [ 5325-64-4 ]
Reference: [1] Patent: US5073641, 1991, A,
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