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[ CAS No. 163458-94-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 163458-94-4
Chemical Structure| 163458-94-4
Chemical Structure| 163458-94-4
Structure of 163458-94-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 163458-94-4 ]

CAS No. :163458-94-4 MDL No. :MFCD03066184
Formula : C7H5Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :PQLKBWVGBYRNQL-UHFFFAOYSA-N
M.W : 190.03 Pubchem ID :818013
Synonyms :

Calculated chemistry of [ 163458-94-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.25
TPSA : 43.09 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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0961 mg/ml ; 0.000506 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0423 mg/ml ; 0.000223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.114 mg/ml ; 0.000601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 163458-94-4 ]

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 [ 163458-94-4 ]

* 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.

  • Downstream synthetic route of [ 163458-94-4 ]

[ 163458-94-4 ] Synthesis Path-Downstream   1~20

  • 2
  • [ 163458-94-4 ]
  • [ 170848-28-9 ]
  • 3
  • [ 163458-94-4 ]
  • [ 170848-27-8 ]
  • 4
  • [ 163458-94-4 ]
  • (2-Bromo-6,7-dichloro-quinolin-3-ylmethyl)-phosphonic acid diethyl ester [ No CAS ]
  • 5
  • [ 163458-94-4 ]
  • (R)-α-amino-6,7-dichloro-3-(phosphonomethyl)-2-quinolinepropanoic acid [ No CAS ]
  • 6
  • [ 163458-94-4 ]
  • (R)-2-tert-Butoxycarbonylamino-3-[6,7-dichloro-3-(diethoxy-phosphorylmethyl)-quinolin-2-yl]-propionic acid methyl ester [ No CAS ]
  • 7
  • [ 163458-94-4 ]
  • [ 172843-71-9 ]
  • 8
  • [ 163458-94-4 ]
  • [ 172843-67-3 ]
  • 9
  • [ 163458-94-4 ]
  • [ 172843-65-1 ]
  • 10
  • [ 163458-94-4 ]
  • [ 172843-75-3 ]
  • 11
  • [ 163458-94-4 ]
  • S 17625 [ No CAS ]
  • 12
  • [ 163458-94-4 ]
  • 6,7-dichloro-2(1H)-oxoquinoline-3-phosphonic acid monoethyl ester [ No CAS ]
  • 13
  • [ 163458-94-4 ]
  • [ 172843-72-0 ]
  • 14
  • [ 163458-94-4 ]
  • [ 172843-69-5 ]
  • 15
  • [ 163458-94-4 ]
  • 6,7-dichloro-2(1H)-oxoquinoline-3-phosphonic acid monocyclopentylmethyl ester [ No CAS ]
  • 16
  • [ 163458-94-4 ]
  • [ 1026705-74-7 ]
  • 18
  • [ 163458-94-4 ]
  • [ 108-59-8 ]
  • methyl 6,7-dichloro-2-hydroxyquinoline-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
3,4-Dichloro-6-aminobenzaldehyde (2.85 g, 15 mmol) was stirred with dimethylmalonate (10 ml) at 140 C. for 20 h. The mixture was diluted with ethyl ether (100 ml). The precipitate was collected, washed twice with ethyl ether and dried in vacuo to give 2.86 g of methyl 6,7-dichloro-2-hydroxyquinoline-3-carboxylate.
  • 19
  • ferrous(II) sulfate heptahydrate [ No CAS ]
  • [ 56990-04-6 ]
  • [ 163458-94-4 ]
YieldReaction ConditionsOperation in experiment
With ammonium hydroxide; In ethanol; water; Example 9 (R)-alpha-Amino-6,7-dichloro-3-(phosphonomethyl)-2-quinolinepropanoic acid 3,4-Dichloro-6-nitrobenzaldehyde (4.40 g, 20 mmol) was dissolved in 50% aqueous ethanol (200 ml) at 50-60 C. and the solution was added to a solution of iron(II) sulfate heptahydrate (27.8 g, 100 mmol) in water (200 ml) at 90 C. Concentrated (25%) aqueous ammonia (50 ml) was added in several portions with intensive stirring while the temperature was kept close to the boiling point. The mixture was refluxed for 5-10 min. and cooled. The precipitate was filtered off and washed with ethanol. The filtrate was concentrated in vacuo until most of the ethanol was removed. The resulting precipitate was collected, washed with water and dried in vacuo at 40-50 C. to give 3.3 g of 3,4-dichloro-6-aminobenzaldehyde.
  • 20
  • [ 59376-54-4 ]
  • [ 163458-94-4 ]
  • [ 203520-99-4 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium methylate; In N-methyl-acetamide; methanol; EXAMPLE 3 6,7-Dichloro-2-(1H)-quinolinone-3-sulfonic acid, sodium salt A suspension containing 2.00 g (10.5 mmol) of <strong>[163458-94-4]4,5-dichloro-2-aminobenzaldehyde</strong> (prepared according to the procedure described by A. Cordi et al., Bioorg. Med. Chem., 1995, 2, 129-141), 4.12 g (21 mmol) of ethoxysulfonylacetic acid ethyl ester (prepared according to the procedure described by M. Bordeau et al., Bull. Soc. Chim. Fr., 1986, 3, 413-417 and J. I. Trujillo et al., Tetrahedron Lett., 1993, 46, 7355-7358), 4 ml (21 mmol) of 5.25M sodium methanolate in methanol and 25 ml of anhydrous methanol, is stirred for 72 hours at room temperature. The methanol is evaporated under vacuum and the reaction medium is neutralized by adding dropwise 1N hydrochloric acid. The precipitate is filtered and taken up in 10 ml of dimethylformamide at high temperature. The mixture is allowed to return to room temperature and the white solid is filtered. Melting point:>300 C. The compounds of the following examples are prepared according to the procedure described in Example 1 from the corresponding starting materials:
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