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[ CAS No. 626-55-1 ] {[proInfo.proName]}

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Chemical Structure| 626-55-1
Chemical Structure| 626-55-1
Structure of 626-55-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 626-55-1 ]

CAS No. :626-55-1 MDL No. :MFCD00006373
Formula : C5H4BrN Boiling Point : -
Linear Structure Formula :- InChI Key :NYPYPOZNGOXYSU-UHFFFAOYSA-N
M.W : 158.00 Pubchem ID :12286
Synonyms :

Calculated chemistry of [ 626-55-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.94
TPSA : 12.89 ?2

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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.545 mg/ml ; 0.00345 mol/l
Class : Soluble
Log S (Ali) : -1.48
Solubility : 5.21 mg/ml ; 0.0329 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.217 mg/ml ; 0.00137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 626-55-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 626-55-1 ]

* 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 [ 626-55-1 ]
  • Downstream synthetic route of [ 626-55-1 ]

[ 626-55-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 110-89-4 ]
  • [ 626-55-1 ]
  • [ 2767-90-0 ]
  • [ 90872-73-4 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 52, p. 7599 - 7602
[2] Heterocycles, 1997, vol. 45, # 11, p. 2113 - 2129
  • 2
  • [ 626-55-1 ]
  • [ 142-84-7 ]
  • [ 69008-70-4 ]
Reference: [1] Heterocycles, 1997, vol. 45, # 11, p. 2113 - 2129
  • 3
  • [ 626-55-1 ]
  • [ 865-48-5 ]
  • [ 110-86-1 ]
  • [ 581-46-4 ]
  • [ 31776-90-6 ]
Reference: [1] Tetrahedron Letters, 1999, vol. 40, # 50, p. 8837 - 8840
  • 4
  • [ 626-55-1 ]
  • [ 36016-40-7 ]
  • [ 55899-13-3 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: at 30℃; for 0.0166667 h; Flow reactor
Stage #2: With sodium hydroxide In N,N-dimethyl-formamide at 30℃; for 0.0433333 h; Flow reactor
General procedure: All reactions were performed using a commercially available Vapourtec R-series set-up equipped with four pumps.(E)-Ethyl N-(mesitylsulfonyl)oxyacetimidate 7 was dissolved in MeCN (1M) and filtered. Perchloric acid (neat, 11.6M) was mixed with the first inlet via a Y-piece with flow rates of 1.228 mL/min and 0.106 mL/min respectively.Pyridine 2 was dissolved in MeCN (2M), filtered and introduced in a second Y-piece at flow rate 0.614 mL/min.Sodium hydroxide (1 M) was diluted with DMF to 0.667 M and introduced in a third Y-piece at flow rate 1.840mL/min. The stoichiometric ratio of all four inlets was 1:1:1:1. The system solvent was MeCN for the first threeinlets and H2O/DMF (2:1) for the fourth inlet. The PFA (polyfluoroalkoxy alkane polymer) reactor coils, withvolumes 20 mL, 2 mL and 10 mL respectively, were all set to temperature 30 °C. The reaction mixture from the firsttwo inlet streams spent 15 minutes residency time in the first reactor, the second 1.02 minutes and the third 2.64minutes.In all cases the power trace for the third reactor (where amination was occurring) showed that an exotherm took place(less power was required to heat to 30 °C). The operating pressure was 7-8 bar at beginning with just the first twopumps and rose to 9-10 bar with all 4 pumps. The reaction set-up was flushed afterwards with 33 percent aq. HCl (conc.)in MeOH followed by IPA. The total flow rate at the outlet was 3.788 mL/min.1-Amino-3-bromopyridin-1-ium 2,4,6-trimethylbenzenesulfonate (3a): The reaction was performed using generalflow procedure reacting 3-bromopyridine 2a with MSH 1. The outlet solution (25 mL, collected over 3.6 mins) wasconcentrated in vacuo to give an orange solid (3.6 mins collection time, >99percent). 1H NMR (400 MHz, d6-DMSO)2.18 (9H, s, 3 x CH3), 6.77 (2H, s, NH2), 7.93 (1H, dd, J = 4 and 8 Hz, ArH), 7.95 (s, 2H, ArH), 8.49 (1H, d, J = 8Hz, ArH), 8.81 (1H, d, J = 8 Hz, ArH), 9.17 (1H, s, ArH) ppm. 13C NMR (101 MHz, d6-DMSO) 20.3, 22.7, 121.4,128.6, 129.9, 135.8, 136.4, 138.6, 141.4, 142.5, 166.0 ppm. HRMS (FAB) calcd for C5H6BrN2+ 172.97144, found172.97105 and C9H11O3S- 199.04289 found 199.04277. DSC showed small exotherm with 61 J/g onset 249 °C andlarger exotherm with 573 J/g onset 299 °C.
Reference: [1] Synlett, 2017, vol. 28, # 13, p. 1636 - 1640
[2] Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 12, p. 3696 - 3705
[3] Tetrahedron, 1981, vol. 37, p. 1787 - 1794
[4] Russian Journal of Organic Chemistry, 2011, vol. 47, # 6, p. 897 - 903
  • 5
  • [ 626-55-1 ]
  • [ 38202-27-6 ]
  • [ 55899-13-3 ]
Reference: [1] Patent: EP2669285, 2013, A1, . Location in patent: Paragraph 0423; 0424
  • 6
  • [ 626-55-1 ]
  • [ 1062368-71-1 ]
  • [ 1062368-70-0 ]
Reference: [1] Patent: WO2011/15343, 2011, A1,
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