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[ CAS No. 3770-60-3 ]

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3d Animation Molecule Structure of 3770-60-3
Chemical Structure| 3770-60-3
Chemical Structure| 3770-60-3
Structure of 3770-60-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3770-60-3 ]

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Product Details of [ 3770-60-3 ]

CAS No. :3770-60-3 MDL No. :MFCD08060050
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :167.59 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 3770-60-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.99
TPSA : 26.03 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) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0668 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.0937 mg/ml ; 0.000559 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0206 mg/ml ; 0.000123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 3770-60-3 ]

Signal Word:Warning Class:N/A
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#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3770-60-3 ]

* 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 [ 3770-60-3 ]
  • Downstream synthetic route of [ 3770-60-3 ]

[ 3770-60-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3770-60-3 ]
  • [ 27383-91-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1971, vol. 749, p. 1 - 11
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