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[ CAS No. 50632-53-6 ] {[proInfo.proName]}

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Chemical Structure| 50632-53-6
Chemical Structure| 50632-53-6
Structure of 50632-53-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50632-53-6 ]

CAS No. :50632-53-6 MDL No. :MFCD00012599
Formula : C3H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :BYXUIKZQGOPKFR-UHFFFAOYSA-N
M.W : 111.57 Pubchem ID :170873
Synonyms :

Calculated chemistry of [ 50632-53-6 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 27.03
TPSA : 32.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : -0.71
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 10.2 mg/ml ; 0.0914 mol/l
Class : Very soluble
Log S (Ali) : -1.17
Solubility : 7.49 mg/ml ; 0.0671 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.05
Solubility : 99.9 mg/ml ; 0.895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 50632-53-6 ]

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 [ 50632-53-6 ]

* 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 [ 50632-53-6 ]
  • Downstream synthetic route of [ 50632-53-6 ]

[ 50632-53-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79-46-9 ]
  • [ 50632-53-6 ]
Reference: [1] Russian Journal of Inorganic Chemistry, 2013, vol. 58, # 12, p. 1446 - 1451[2] Zh. Neorg. Khim., 2013, vol. 58, # 12, p. 1589 - 1594,6
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