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Chemistry
Heterocyclic Building Blocks
Quinoxalines
3-Chloroquinoxalin-6-amine
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Quinoxalines
Amines Chlorides

[ CAS No. 166402-16-0 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 166402-16-0
Chemical Structure| 166402-16-0
Chemical Structure| 166402-16-0
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Quality Control of [ 166402-16-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 166402-16-0 ]

Product Details of [ 166402-16-0 ]

CAS No. :166402-16-0 MDL No. :MFCD18822618
Formula : C8H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :KOACHDNWEGOFNC-UHFFFAOYSA-N
M.W :179.61 Pubchem ID :45121542
Synonyms :

Calculated chemistry of [ 166402-16-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.95
TPSA : 51.8 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 : Yes
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.51 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.02 mg/ml ; 0.00566 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0468 mg/ml ; 0.000261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 166402-16-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 166402-16-0 ]

* 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 [ 166402-16-0 ]

[ 166402-16-0 ] Synthesis Path-Downstream   1~54

  • 1
  • [ 166402-16-0 ]
  • [ 100-67-4 ]
  • 3-phenoxy-quinoxalin-6-ylamine [ No CAS ]
Reference： [1]Journal of the Chemical Society,1956,p. 26,27
  • 2
  • [ 98555-00-1 ]
  • [ 166402-16-0 ]
Reference： [1]Journal of the Chemical Society,1956,p. 26,27
  • 3
  • [ 251474-50-7 ]
  • [ 166402-16-0 ]
Reference： [1]Journal of the Chemical Society,1956,p. 26,27
  • 4
  • [ 55686-94-7 ]
  • [ 166402-16-0 ]
YieldReaction ConditionsOperation in experiment
78% With tin(II) chloride dihdyrate; In ethyl acetate; for 2h;Reflux; To a suspension of nitro compound VI (14.36 g,68.5 mmol, 1 equiv.) in AcOEt (300 mE) is added SnCl2.2H20 (45.5 g, 239.9 mmol, 3.5 equiv.), then the reaction mixture is refluxed for 2 h. Afier cooling, 50% NaOH (6 equiv., 480 mmol) is added slowly at 00 C. and the reaction mixture is filtered on a silica gel pad and then eluted with hot acetone. After concentration, the residue is purified by recrystallisation with CHC13/petroleum ether to afford compound Had in the form of a yellow solid (9.65 g, 78%). ?H NMR (300 MHz, CDC13) oe ppm: 4.30 (brs, 2H), 7.03 (d, J=1.7 Hz, 1H), 7.15 (dd, J=8.8, 1.7 Hz, 1H), 7.85 (d, J=8.8 Hz, 1H), 8.47 (s, 1H). ?3C NMR (75 MHz, CDC13) oe ppm:107.2, 121.7, 130.3, 135.98, 140.3, 144.2, 147.7, 149.1. High-resolution mass (ESI): mlz calculated for [M+H] C8H7N3C1: 180.0329; mlz measured: 180.0326.
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
[2]Patent: US2019/71438,2019,A1 .Location in patent: Paragraph 0195; 0198
[3]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
[4]Journal of the Chemical Society,1956,p. 26,27
  • 5
  • [ 89898-96-4 ]
  • [ 166402-16-0 ]
Reference： [1]Journal of the Chemical Society,1956,p. 26,27
  • 6
  • [ 1084-76-0 ]
  • [ 166402-16-0 ]
Reference： [1]Journal of the Chemical Society,1956,p. 26,27
  • 7
  • [ 1196-57-2 ]
  • [ 166402-16-0 ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
[2]Patent: US2019/71438,2019,A1
  • 8
  • [ 166402-16-0 ]
  • 3-phenyl-N-propargyl-6-aminoquinoxaline [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 9
  • [ 166402-16-0 ]
  • C17H12FN3 [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 10
  • [ 166402-16-0 ]
  • [ 98-80-6 ]
  • 3-phenyl-6-aminoquinoxaline [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 11
  • [ 166402-16-0 ]
  • [ 1765-93-1 ]
  • 3-(4-fluorophenyl)-6-aminoquinoxaline [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 12
  • [ 166402-16-0 ]
  • [ 32316-92-0 ]
  • 3-(naphthalen-2-yl)quinoxalin-6-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 13
  • [ 166402-16-0 ]
  • [ 13922-41-3 ]
  • 3-(naphthalen-1-yl)quinoxalin-6-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 14
  • [ 166402-16-0 ]
  • [ 1692-25-7 ]
  • 3-(pyridin-3-yl)quinoxalin-6-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 15
  • [ 166402-16-0 ]
  • [ 87199-18-6 ]
  • 3-(7-aminoquinoxalin-2-yl)phenol [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 16
  • [ 166402-16-0 ]
  • C14H14BN2O4 [ No CAS ]
  • 3-(quinolin-3-yl)quinoxalin-6-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 17
  • [ 166402-16-0 ]
  • [ 182163-96-8 ]
  • 3-(3,4,5-trimethoxyphenyl)quinoxalin-6-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 18
  • [ 166402-16-0 ]
  • [ 1066-54-2 ]
  • 3-ethynylquinoxalin-6-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 19
  • [ 166402-16-0 ]
  • [ 768-60-5 ]
  • 3-(2-(4-methoxyphenyl)ethynyl)quinoxalin-6-amine [ No CAS ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
  • 20
  • [ 89898-96-4 ]
  • [ 166402-16-0 ]
Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 6169 - 6186
[2]Patent: US2019/71438,2019,A1
  • 21
  • [ 166402-16-0 ]
  • 3-chloro-1,4,8-triazaphenanthrene [ No CAS ]
Reference： [1]ACS Chemical Neuroscience,2017,vol. 8,p. 1222 - 1231
  • 22
  • [ 166402-16-0 ]
  • C13H7N3 [ No CAS ]
Reference： [1]ACS Chemical Neuroscience,2017,vol. 8,p. 1222 - 1231
  • 23
  • [ 166402-16-0 ]
  • C16H15N3Si [ No CAS ]
Reference： [1]ACS Chemical Neuroscience,2017,vol. 8,p. 1222 - 1231
  • 24
  • [ 166402-16-0 ]
  • [ 106-96-7 ]
  • C11H8ClN3 [ No CAS ]
Reference： [1]ACS Chemical Neuroscience,2017,vol. 8,p. 1222 - 1231
  • 25
  • [ 166402-16-0 ]
  • 5-iodo-3-morpholino-6-(4-pyridoylamino)quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 26
  • [ 166402-16-0 ]
  • 8-(4-morpholino)-2-(4-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 27
  • [ 166402-16-0 ]
  • 6-(benzoylamino)-3-chloro-5-iodoquinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 28
  • [ 166402-16-0 ]
  • 2-chloro-8-iodo-7-(3-pyridoylamino)quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 29
  • [ 166402-16-0 ]
  • 6-(benzoylamino)-5-iodo-3-morpholinoquinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 30
  • [ 166402-16-0 ]
  • 6-(benzoylamino)-5-iodo-3-(4-methylpiperazino)quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 31
  • [ 166402-16-0 ]
  • 5-iodo-3-morpholino-6-(3-pyridoylamino)quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 32
  • [ 166402-16-0 ]
  • 5-iodo-3-(4-methylpiperazino)-6-(3-pyridoylamino)quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 33
  • [ 166402-16-0 ]
  • 8-morpholino-2-phenyloxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 34
  • [ 166402-16-0 ]
  • 8-(4-methylpiperazino)-2-phenyloxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 35
  • [ 166402-16-0 ]
  • 8-morpholino-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 36
  • [ 166402-16-0 ]
  • 8-(4-methylpiperazino)-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 37
  • [ 166402-16-0 ]
  • 2-chloro-7-(1-ethyl-5-imidazoylamino)-8-iodoquinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 38
  • [ 166402-16-0 ]
  • 8-(4-benzylpiperazino)-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 39
  • [ 166402-16-0 ]
  • 8-(4-(5-(1,3-benzodioxolyl))methylpiperazino)-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 40
  • [ 166402-16-0 ]
  • 8-(4-tert-butoxycarbonylpiperazino)-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 41
  • [ 166402-16-0 ]
  • 8-(piperazino)-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 42
  • [ 166402-16-0 ]
  • 8-(piperidino)-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 43
  • [ 166402-16-0 ]
  • 8-(4-morpholinopiperidino)-2-(3-pyridyl)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 44
  • [ 166402-16-0 ]
  • 2-(3-pyridyl)-8-(thiomorpholino)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 45
  • [ 166402-16-0 ]
  • 2-(1-ethyl-5-imidazolyl)-8-(thiomorpholino)oxazolo[5,4-f]quinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 46
  • [ 166402-16-0 ]
  • 6-amino-3-chloro-5-iodoquinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 47
  • [ 166402-16-0 ]
  • C25H23IN6O [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 48
  • [ 166402-16-0 ]
  • C26H23IN6O3 [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 49
  • [ 166402-16-0 ]
  • C23H25IN6O3 [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 50
  • [ 166402-16-0 ]
  • C19H18IN5O [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 51
  • [ 166402-16-0 ]
  • C23H25IN6O2 [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 52
  • [ 166402-16-0 ]
  • C18H16IN5OS [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 53
  • [ 166402-16-0 ]
  • C18H19IN6OS [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162
  • 54
  • [ 166402-16-0 ]
  • 6-amino-5-iodo-3-morpholinoquinoxaline [ No CAS ]
Reference： [1]Organic and Biomolecular Chemistry,2019,vol. 18,p. 154 - 162

Tags: 166402-16-0 synthesis path| 166402-16-0 SDS| 166402-16-0 COA| 166402-16-0 purity| 166402-16-0 application| 166402-16-0 NMR| 166402-16-0 COA| 166402-16-0 structure

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