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[ CAS No. 755031-80-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 755031-80-2
Chemical Structure| 755031-80-2
Chemical Structure| 755031-80-2
Structure of 755031-80-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 755031-80-2 ]

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Product Details of [ 755031-80-2 ]

CAS No. :755031-80-2 MDL No. :MFCD18384761
Formula : C7H7ClIN Boiling Point : -
Linear Structure Formula :- InChI Key :WTQMSECCZZCDHE-UHFFFAOYSA-N
M.W : 267.49 Pubchem ID :58475405
Synonyms :

Calculated chemistry of [ 755031-80-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.54
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 3.3
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0468 mg/ml ; 0.000175 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.219 mg/ml ; 0.00082 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0272 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.65

Safety of [ 755031-80-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 755031-80-2 ]

* 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 [ 755031-80-2 ]
  • Downstream synthetic route of [ 755031-80-2 ]

[ 755031-80-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 755031-80-2 ]
  • [ 162100-42-7 ]
Reference: [1] Patent: CN106278987, 2017, A,
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