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[ CAS No. 13750-63-5 ]

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3d Animation Molecule Structure of 13750-63-5
Chemical Structure| 13750-63-5
Chemical Structure| 13750-63-5
Structure of 13750-63-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13750-63-5 ]

CAS No. :13750-63-5 MDL No. :MFCD08236826
Formula : C5H7NOS Boiling Point : 225.026°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :129.18 g/mol Pubchem ID :17750909
Synonyms :

Calculated chemistry of of [ 13750-63-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.21
TPSA : 61.36 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.47
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 0.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.35
Solubility : 5.74 mg/ml ; 0.0444 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 5.66 mg/ml ; 0.0438 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.47
Solubility : 4.35 mg/ml ; 0.0337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 13750-63-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338 UN#:1760
Hazard Statements:H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13750-63-5 ]

* 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 [ 13750-63-5 ]
  • Downstream synthetic route of [ 13750-63-5 ]

[ 13750-63-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13750-63-5 ]
  • [ 79-37-8 ]
  • [ 82294-70-0 ]
Reference: [1] Patent: US6277871, 2001, B1,
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