Home Cart Sign in  

[ CAS No. 3476-89-9 ] 1,2,3,4-Tetrahydroquinoxaline

Cat. No.: A128769
Chemical Structure| 3476-89-9
Chemical Structure| 3476-89-9
Structure of 3476-89-9 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 1g $7.00 Inquiry Inquiry
97% 5g $11.00 Inquiry Inquiry
97% 10g $20.00 Inquiry Inquiry
97% 25g $44.00 Inquiry Inquiry
97% 100g $175.00 Inquiry Inquiry
97% 500g $874.00 Inquiry Inquiry

Search after Editing

* Storage: Keep in dark place,Inert atmosphere,Room temperature

Quality Control of [ 3476-89-9 ]

Related Doc. of [ 3476-89-9 ]

Alternatived Products of [ 3476-89-9 ]
Product Citations

Product Details of [ 3476-89-9 ]

CAS No. :3476-89-9 MDL No. :MFCD00047564
Formula : C8H10N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HORKYAIEVBUXGM-UHFFFAOYSA-N
M.W : 134.18 Pubchem ID :77028
Synonyms :

Calculated chemistry of [ 3476-89-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.81
TPSA : 24.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 0.925 mg/ml ; 0.00689 mol/l
Class : Soluble
Log S (Ali) : -1.78
Solubility : 2.23 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.129 mg/ml ; 0.000959 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 3476-89-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3476-89-9 ]

* 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 [ 3476-89-9 ]
  • Downstream synthetic route of [ 3476-89-9 ]

[ 3476-89-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3476-89-9 ]
  • [ 91-19-0 ]
  • [ 50998-17-9 ]
  • [ 76982-23-5 ]
YieldReaction ConditionsOperation in experiment
35% With bromine In acetonitrile for 2.5 h; Reflux; Inert atmosphere General procedure: Bromine was added dropwise to a magnetically stirred refluxing solution of quinoxaline (1) or tetrahydroquinoxaline 15 or 19 in the relevant solvent. The resulting reaction mixture was heated at reflux temperature. The reaction was monitored by TLC or 1H NMR spectroscopy. After the desired time, the resulting reaction mixture was allowed to cool to room temperature and the solvent was removed under reduced pressure. The mixture was diluted with a saturated solution of sodium carbonate (10mL) and the mixture was extracted with ethyl acetate (2×25mL). Combined organic layers were washed with water, dried over Na2SO4 and concentrated. The crude was purified appropriate method described in below.
Reference: [1] Tetrahedron, 2017, vol. 73, # 12, p. 1618 - 1632
  • 2
  • [ 3476-89-9 ]
  • [ 76982-23-5 ]
  • [ 148231-12-3 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 12, p. 1618 - 1632
[2] Tetrahedron, 2017, vol. 73, # 12, p. 1618 - 1632
[3] Tetrahedron, 2017, vol. 73, # 12, p. 1618 - 1632
[4] Tetrahedron, 2017, vol. 73, # 12, p. 1618 - 1632
Recommend Products
Same Skeleton Products
Historical Records

Related Parent Nucleus of
[ 3476-89-9 ]

Quinoxalines

Chemical Structure| 1259952-24-3

[ 1259952-24-3 ]

1-Methyl-1,2,3,4-tetrahydroquinoxaline dihydrochloride

Similarity: 0.73

Chemical Structure| 41959-35-7

[ 41959-35-7 ]

6-Nitro-1,2,3,4-tetrahydroquinoxaline

Similarity: 0.66

Chemical Structure| 15804-19-0

[ 15804-19-0 ]

Quinoxaline-2,3(1H,4H)-dione

Similarity: 0.59

Chemical Structure| 912284-82-3

[ 912284-82-3 ]

6-Bromo-1-methyl-1,2,3,4-tetrahydroquinoxaline

Similarity: 0.57

Chemical Structure| 6298-37-9

[ 6298-37-9 ]

Quinoxalin-6-amine

Similarity: 0.50

; ;