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[ CAS No. 72093-13-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 72093-13-1
Chemical Structure| 72093-13-1
Chemical Structure| 72093-13-1
Structure of 72093-13-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72093-13-1 ]

CAS No. :72093-13-1 MDL No. :MFCD11505294
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :YNPVNRJYHWHNSC-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :12508376
Synonyms :

Calculated chemistry of [ 72093-13-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.18
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.206 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.449 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0578 mg/ml ; 0.000408 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 72093-13-1 ]

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 [ 72093-13-1 ]

* 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 [ 72093-13-1 ]
  • Downstream synthetic route of [ 72093-13-1 ]

[ 72093-13-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 72093-13-1 ]
  • [ 583-61-9 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 70,74
  • 2
  • [ 27992-31-0 ]
  • [ 72093-13-1 ]
Reference: [1] Patent: WO2006/35967, 2006, A1, . Location in patent: Page/Page column 89
  • 3
  • [ 27992-31-0 ]
  • [ 72093-13-1 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 70,74
  • 4
  • [ 90007-21-9 ]
  • [ 72093-13-1 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 70,74
  • 5
  • [ 22428-91-7 ]
  • [ 72093-13-1 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 70,74
  • 6
  • [ 51727-05-0 ]
  • [ 72093-13-1 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 70,74
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