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[ CAS No. 126-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 126-38-5
Chemical Structure| 126-38-5
Structure of 126-38-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 126-38-5 ]

CAS No. :126-38-5 MDL No. :MFCD00000208
Formula : C5H11BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SGTITUFGCGGICE-UHFFFAOYSA-N
M.W : 183.04 Pubchem ID :67175
Synonyms :

Calculated chemistry of [ 126-38-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.23
TPSA : 18.46 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 6.77 mg/ml ; 0.037 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 17.6 mg/ml ; 0.0959 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.83
Solubility : 2.72 mg/ml ; 0.0149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 126-38-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:3271
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 126-38-5 ]

* 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 [ 126-38-5 ]
  • Downstream synthetic route of [ 126-38-5 ]

[ 126-38-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 126-38-5 ]
  • [ 1003-83-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1993, # 5, p. 871 - 877
  • 2
  • [ 5469-69-2 ]
  • [ 126-38-5 ]
  • [ 14793-00-1 ]
YieldReaction ConditionsOperation in experiment
16% at 100℃; for 16 h; Step A:
A mixture of 6-chloropyridazin-3-amine (2.6 g, 20 mmol) and 1-bromo-2,2-dimethoxypropane (4.0 g, 22 mmol) in CH3CN (20 mL) was stirred at 100° C. overnight.
The mixture was concentrated and chromatographed on silica gel, eluting with 20-50percent EtOAc in CH2Cl2 to give 6-chloro-2-methylimidazo[1,2-b]pyridazine (0.53 g, 16percent). MS m/z 168.1 [M+H]+.
Reference: [1] Patent: US9617268, 2017, B2, . Location in patent: Page/Page column 409; 410
  • 3
  • [ 67-56-1 ]
  • [ 77-76-9 ]
  • [ 22094-18-4 ]
  • [ 126-38-5 ]
Reference: [1] Synthetic Communications, 1980, vol. 10, # 11, p. 821 - 826
  • 4
  • [ 6863-73-6 ]
  • [ 126-38-5 ]
  • [ 85333-43-3 ]
YieldReaction ConditionsOperation in experiment
54%
Stage #1: With hydrogenchloride In water at 90℃; for 0.25 h;
Stage #2: With sodium hydrogencarbonate In water at 20℃;
Stage #3: at 90℃; for 2.5 h;
A mixture of l-bromo-2, 2-dimethoxypropane (42.4 g, 231.5 mmol) and conc. HC1 (890 uL, 28.9 mmol) in water (6.25 mL) was heated to 90°C, for 15 min, cooled to r. t. and quenched with NaHC03. 2-Amino-3-chloropyrazine (Compound I in Scheme 1,0. 2 g, 1.54 mmol) was added and the resultant mixture was heated to 90°C for 2h 30 min. The cooled reaction mixture was partitioned between 2M NaHC03 aq (100 mL) and dichloromethane (100 mL). The aqueous layer was separated and extracted with dichloromethane (5 x 100 mL). The combined organic extracts were dried over anhydr. Na2S04 and concentrated in vacuo to yield the crude title compound. Purification by recrystallization from the minimum amount of hot dichloromethane provided 7.0 g (54 percent yield) of the pure title compound.'H NMR (CH30H-d4) 8 8. 38 (d, J 4. 5 Hz, 1H), 7.88 (s, 1H), 7.65 (d, J4.5 Hz, 1H), 2.49 (s, 3H); MS (ESI) 167. 8 ([M+H] +, Cl35), 169.8 ([M+H] +, C137)
54%
Stage #1: With hydrogenchloride In water at 90℃; for 0.25 h;
Stage #2: With sodium hydrogencarbonate In water at 20℃;
Stage #3: at 90℃; for 2.5 h;
A mixture of l-bromo-2, 2-dimethoxypropane (42.4 g, 231.5 mmol) and conc. HC1 (890 uL, 28.9 mmol) in water (6.25 mL) was heated to 90°C, for 15 min, cooled to r. t. and quenched with NaHC03. 2-Amino-3-chloropyrazine (Compound I in Scheme 1,0. 2 g, 1.54 mmol) was added and the resultant mixture was heated to 90°C for 2h 30 min. The cooled reaction mixture was partitioned between 2M NaHC03 aq (100 mL) and dichloromethane (100 mL). The aqueous layer was separated and extracted with dichloromethane (5 x 100 mL). The combined organic extracts were dried over anhydr. Na2S04 and concentrated in vacuo to yield the crude title compound. Purification by recrystallization from the minimum amount of hot dichloromethane provided 7.0 g (54 percent yield) of the pure title compound.'H NMR (CH30H-d4) 8 8. 38 (d, J 4. 5 Hz, 1H), 7.88 (s, 1H), 7.65 (d, J4.5 Hz, 1H), 2.49 (s, 3H); MS (ESI) 167. 8 ([M+H] +, Cl35), 169.8 ([M+H] +, C137)
Reference: [1] Patent: WO2005/34837, 2005, A2, . Location in patent: Page/Page column 41
[2] Patent: WO2005/34837, 2005, A2, . Location in patent: Page/Page column 41
  • 5
  • [ 59489-71-3 ]
  • [ 126-38-5 ]
  • [ 1159811-97-8 ]
Reference: [1] Patent: WO2018/130853, 2018, A1, . Location in patent: Page/Page column 29; 30
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