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[ CAS No. 96630-88-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 96630-88-5
Chemical Structure| 96630-88-5
Chemical Structure| 96630-88-5
Structure of 96630-88-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96630-88-5 ]

CAS No. :96630-88-5 MDL No. :MFCD02682915
Formula : C5H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :GQORRJKLCCMNPX-UHFFFAOYSA-N
M.W : 129.54 Pubchem ID :2762428
Synonyms :

Calculated chemistry of [ 96630-88-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.27
TPSA : 33.12 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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 1.62 mg/ml ; 0.0125 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 5.05 mg/ml ; 0.039 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.21 mg/ml ; 0.00938 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 96630-88-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 96630-88-5 ]

* 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 [ 96630-88-5 ]
  • Downstream synthetic route of [ 96630-88-5 ]

[ 96630-88-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 452972-10-0 ]
  • [ 96630-88-5 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
  • 2
  • [ 96630-87-4 ]
  • [ 96630-88-5 ]
Reference: [1] Patent: US4678781, 1987, A,
  • 3
  • [ 452972-15-5 ]
  • [ 96630-88-5 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
  • 4
  • [ 383891-18-7 ]
  • [ 96630-88-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 19, p. 2797 - 2802
  • 5
  • [ 109-00-2 ]
  • [ 96630-88-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 19, p. 2797 - 2802
  • 6
  • [ 81245-25-2 ]
  • [ 96630-88-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 19, p. 2797 - 2802
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