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[ CAS No. 403-17-8 ] {[proInfo.proName]}

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Chemical Structure| 403-17-8
Chemical Structure| 403-17-8
Structure of 403-17-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 403-17-8 ]

CAS No. :403-17-8 MDL No. :MFCD00143290
Formula : C7H4ClFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QPIBHIXKUQKNFP-UHFFFAOYSA-N
M.W : 174.56 Pubchem ID :2736536
Synonyms :

Calculated chemistry of [ 403-17-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.37
TPSA : 37.3 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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.137 mg/ml ; 0.000784 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0736 mg/ml ; 0.000422 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.379 mg/ml ; 0.00217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 403-17-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 403-17-8 ]

* 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 [ 403-17-8 ]
  • Downstream synthetic route of [ 403-17-8 ]

[ 403-17-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 5527-94-6 ]
  • [ 64-19-7 ]
  • [ 403-17-8 ]
YieldReaction ConditionsOperation in experiment
94.2% at 15℃; for 10 h; Into 9931g of acetic acid, 2.7g of manganese acetate, 105g98percent sulfuric acid to a 20L autoclave, and then put into 99percent 3-fluoro-chlorotoluene 870g (5.96mol), stirred mixture was cooled to 15 , ozone slowly into 215g (total 10H); after completion of the reaction of nitrogen with the ozone photodissociation process; temperature and pressure recovery acetate, layers were separated and the product is recovered 988G, to give 3-fluoro-4-chlorobenzoic acid, 98.2percent pure, a yield of about 94.2 percent.
Reference: [1] Patent: CN107488098, 2017, A, . Location in patent: Paragraph 0031
  • 2
  • [ 5527-95-7 ]
  • [ 403-17-8 ]
Reference: [1] Patent: EP1405852, 2004, A1, . Location in patent: Page 233
  • 3
  • [ 7758-19-2 ]
  • [ 5329-14-6 ]
  • [ 5527-95-7 ]
  • [ 75-65-0 ]
  • [ 403-17-8 ]
Reference: [1] Patent: US2005/20645, 2005, A1,
  • 4
  • [ 109-72-8 ]
  • [ 60811-18-9 ]
  • [ 403-17-8 ]
Reference: [1] Patent: US5374606, 1994, A,
  • 5
  • [ 108-44-1 ]
  • [ 403-17-8 ]
Reference: [1] Patent: CN107488098, 2017, A,
  • 6
  • [ 352-70-5 ]
  • [ 403-17-8 ]
Reference: [1] Patent: CN107488098, 2017, A,
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