Home Cart 0 Sign in  
X

[ CAS No. 1532-71-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1532-71-4
Chemical Structure| 1532-71-4
Chemical Structure| 1532-71-4
Structure of 1532-71-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1532-71-4 ]

Related Doc. of [ 1532-71-4 ]

Alternatived Products of [ 1532-71-4 ]
Product Citations

Product Details of [ 1532-71-4 ]

CAS No. :1532-71-4 MDL No. :MFCD00234478
Formula : C9H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :YWWZASFPWWPUBN-UHFFFAOYSA-N
M.W : 208.05 Pubchem ID :640963
Synonyms :

Calculated chemistry of [ 1532-71-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 12.89 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) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0285 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.127 mg/ml ; 0.000609 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00574 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 1532-71-4 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P280-P273-P301+P310-P305+P351+P338 UN#:2923
Hazard Statements:H301-H318-H401 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1532-71-4 ]

* 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.

  • Upstream synthesis route of [ 1532-71-4 ]
  • Downstream synthetic route of [ 1532-71-4 ]

[ 1532-71-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 1532-71-4 ]
  • [ 80278-67-7 ]
Reference: [1] Patent: US6645975, 2003, B1,
  • 2
  • [ 1532-71-4 ]
  • [ 68-12-2 ]
  • [ 4494-18-2 ]
Reference: [1] ChemMedChem, 2016, vol. 11, # 4, p. 403 - 419
  • 3
  • [ 1532-71-4 ]
  • [ 1532-84-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 4, p. 627 - 631
  • 4
  • [ 1532-72-5 ]
  • [ 1532-71-4 ]
YieldReaction ConditionsOperation in experiment
55% With N,N-dimethyl-formamide; phosphorus(V) oxybromide In dichloromethane at 0 - 25℃; for 6 h; Inert atmosphere General procedure: To a stirred solution of the appropriate azine N-oxides in anhydrous CH2Cl2 (0.1 M) at 0 °C is added POBr3 (1.2 equiv) followed by dropwise addition of DMF (0.5 equiv) under argon. The resulting reaction mixture was warmed to 25 °C and stirred for several hours until the reaction is complete as indicated by TLC. Saturated aqueous sodium carbonate solution is added to the reaction mixture slowly to adjust the pH to 7–8. The resulting mixture is separated and the aqueous phase is extracted with CH2Cl2 thoroughly. The organic phase is combined and washed with brine, dried over Na2SO4, filtered and concentrated under reduced pressure to afford the crude product, which is purified by flash column chromatography using PE/EA (100:1) as eluent.
Reference: [1] Organic Letters, 2015, vol. 17, # 12, p. 2948 - 2951
[2] Organic Letters, 2013, vol. 15, # 4, p. 792 - 795
[3] Tetrahedron, 2016, vol. 72, # 38, p. 5762 - 5768
[4] Organic Letters, 2016, vol. 18, # 9, p. 1956 - 1959
  • 5
  • [ 4594-71-2 ]
  • [ 1532-71-4 ]
YieldReaction ConditionsOperation in experiment
53% With dibromoisocyanuric acid; triphenylphosphine In neat (no solvent) at 160 - 170℃; for 17 h; Inert atmosphere General procedure: Ina flask (50 mL) equipped with a magnetic stirrer bar and a balloon, a mixture of triphenylphosphine (1186mg, 4.52 mmol) and dibromoisocyanuric acid (652 mg, 2.27 mmol) was heated under an argonatmosphere. Dibromoisocyanuric acid vigorously reacted at 115 °C, and the mixture heated for anadditional 10 min. 1-Methylquinolin-2(1H)-one (239 mg, 1.50 mmol) was added to the mixture, whichwas heated at 160-170 °C for 16 h. Then, the reaction mixture was dissolved in CH2Cl2 and basified withtriethylamine, followed by separation using silica gel column chromatography. The use of hexane-EtOAc(6:1) as an eluate resulted in isolation of 2-bromoquinoline (244 mg, 78percent).
Reference: [1] Heterocycles, 2015, vol. 91, # 7, p. 1445 - 1454
  • 6
  • [ 491-30-5 ]
  • [ 1532-71-4 ]
Reference: [1] Yakugaku Zasshi, 1931, vol. 51, p. 542,571; dtsch. Ref. S. 73, 76[2] Chem.Abstr., 1931, p. 5427
[3] Recueil des Travaux Chimiques des Pays-Bas, 1943, vol. 62, p. 466
[4] Patent: EP446604, 1991, A2,
  • 7
  • [ 19493-44-8 ]
  • [ 1532-71-4 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 24, p. 4181 - 4184
  • 8
  • [ 119-65-3 ]
  • [ 1532-71-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1937, vol. 56, p. 699,706
[2] Heterocycles, 2015, vol. 91, # 7, p. 1445 - 1454
  • 9
  • [ 119-65-3 ]
  • [ 7726-95-6 ]
  • [ 1532-71-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1937, vol. 56, p. 699,706
  • 10
  • [ 1532-71-4 ]
  • [ 51206-40-7 ]
Reference: [1] Patent: US4678781, 1987, A,
  • 11
  • [ 1532-71-4 ]
  • [ 1066-54-2 ]
  • [ 86520-96-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 19, p. 5477 - 5481[2] Angew. Chem., 2018, vol. 130, p. 5575 - 5579,5
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1532-71-4 ]

Bromides

Chemical Structure| 32864-29-2

[ 32864-29-2 ]

2-Bromo-3-phenylpyridine

Similarity: 0.94

Chemical Structure| 1542564-70-4

[ 1542564-70-4 ]

1-Bromo-4-methylisoquinoline

Similarity: 0.90

Chemical Structure| 53987-60-3

[ 53987-60-3 ]

1,3-Dibromoisoquinoline

Similarity: 0.82

Chemical Structure| 51206-40-7

[ 51206-40-7 ]

1,4-Dibromoisoquinoline

Similarity: 0.81

Chemical Structure| 54151-74-5

[ 54151-74-5 ]

2-Bromo-4-phenylpyridine

Similarity: 0.80

Related Parent Nucleus of
[ 1532-71-4 ]

Isoquinolines

Chemical Structure| 1542564-70-4

[ 1542564-70-4 ]

1-Bromo-4-methylisoquinoline

Similarity: 0.90

Chemical Structure| 53987-60-3

[ 53987-60-3 ]

1,3-Dibromoisoquinoline

Similarity: 0.82

Chemical Structure| 51206-40-7

[ 51206-40-7 ]

1,4-Dibromoisoquinoline

Similarity: 0.81

Chemical Structure| 58794-09-5

[ 58794-09-5 ]

7-Bromoisoquinoline

Similarity: 0.75

Chemical Structure| 651310-24-6

[ 651310-24-6 ]

5-Bromo-4-methylisoquinoline

Similarity: 0.73