Home Cart 0 Sign in  
X

[ CAS No. 1122-10-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1122-10-7
Chemical Structure| 1122-10-7
Chemical Structure| 1122-10-7
Structure of 1122-10-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1122-10-7 ]

Related Doc. of [ 1122-10-7 ]

Alternatived Products of [ 1122-10-7 ]

Product Details of [ 1122-10-7 ]

CAS No. :1122-10-7 MDL No. :MFCD00185696
Formula : C4HBr2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BIKSKRPHKQWJCW-UHFFFAOYSA-N
M.W :254.86 Pubchem ID :14279
Synonyms :

Calculated chemistry of [ 1122-10-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.61
TPSA : 46.17 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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.96 mg/ml ; 0.00771 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 5.55 mg/ml ; 0.0218 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.81 mg/ml ; 0.00318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.45

Safety of [ 1122-10-7 ]

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

Application In Synthesis of [ 1122-10-7 ]

* 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 [ 1122-10-7 ]
  • Downstream synthetic route of [ 1122-10-7 ]

[ 1122-10-7 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 541-59-3 ]
  • [ 1122-10-7 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 6, p. 1041 - 1045
[2] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1904, vol. <5>13, p. I 491
[3] Tetrahedron Letters, 2016, vol. 57, # 24, p. 2660 - 2663
  • 2
  • [ 123-56-8 ]
  • [ 1122-10-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 4, p. 707 - 710
[2] Journal of Chemical Research, 2009, # 3, p. 198 - 200
[3] Letters in Organic Chemistry, 2010, vol. 7, # 2, p. 144 - 148
[4] Archives of Pharmacal Research, 2011, vol. 34, # 4, p. 519 - 526
  • 3
  • [ 1122-12-9 ]
  • [ 1122-10-7 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 19, p. 4585 - 4593
  • 4
  • [ 1122-12-9 ]
  • [ 57-13-6 ]
  • [ 1122-10-7 ]
Reference: [1] American Chemical Journal, 1896, vol. 18, p. 336
[2] Helvetica Chimica Acta, 1920, vol. 3, p. 506
  • 5
  • [ 109-97-7 ]
  • [ 1122-10-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1884, vol. 14, p. 358[2] Chemische Berichte, 1884, vol. 17, p. 1745
  • 6
  • [ 54705-14-5 ]
  • [ 1122-10-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1902, vol. 32, p. II 466
  • 7
  • [ 952009-55-1 ]
  • [ 1122-10-7 ]
Reference: [1] Chemische Berichte, 1887, vol. 20, p. 2600[2] Gazzetta Chimica Italiana, 1887, vol. 17, p. 267
  • 8
  • [ 109-97-7 ]
  • [ 1122-10-7 ]
  • [ 608-37-7 ]
Reference: [1] Chemische Berichte, 1885, vol. 18, p. 1766[2] Gazzetta Chimica Italiana, 1886, vol. 16, p. 43
  • 9
  • [ 7726-95-6 ]
  • [ 1122-10-7 ]
Reference: [1] American Chemical Journal, 1894, vol. 16, p. 304
  • 10
  • [ 7697-37-2 ]
  • [ 1122-10-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1887, vol. 17, p. 274[2] Chemische Berichte, 1887, vol. 20, p. 2605
  • 11
  • [ 393819-18-6 ]
  • [ 7697-37-2 ]
  • [ 1122-10-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1887, vol. 17, p. 274[2] Chemische Berichte, 1887, vol. 20, p. 2605
  • 12
  • [ 7697-37-2 ]
  • [ 1122-10-7 ]
Reference: [1] American Chemical Journal, 1894, vol. 16, p. 304
  • 13
  • [ 1003-29-8 ]
  • [ 7732-18-5 ]
  • [ 7726-95-6 ]
  • [ 1122-10-7 ]
Reference: [1] Chemische Berichte, 1925, vol. 58, p. 67
  • 14
  • [ 120-72-9 ]
  • [ 1122-10-7 ]
  • [ 119139-23-0 ]
Reference: [1] Journal of Materials Chemistry C, 2017, vol. 5, # 8, p. 2135 - 2141
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 1, p. 177 - 184
  • 15
  • [ 1122-10-7 ]
  • [ 119139-23-0 ]
Reference: [1] Synthesis, 1995, # 12, p. 1511 - 1516
[2] Tetrahedron Letters, 1993, vol. 34, # 51, p. 8361 - 8364
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1122-10-7 ]

Bromides

Chemical Structure| 13466-43-8

[ 13466-43-8 ]

3-Bromopyridin-2(1H)-one

Similarity: 0.72

Chemical Structure| 81971-38-2

[ 81971-38-2 ]

3-Bromo-1-methylpyridin-2(1H)-one

Similarity: 0.68

Chemical Structure| 15018-56-1

[ 15018-56-1 ]

5-Bromo-6-methylpyrimidine-2,4-diol

Similarity: 0.62

Chemical Structure| 160989-35-5

[ 160989-35-5 ]

3,4-Dibromo-1-trityl-1H-pyrrole-2,5-dione

Similarity: 0.61

Chemical Structure| 14529-54-5

[ 14529-54-5 ]

3,5-Dibromo-1-methylpyridin-2(1H)-one

Similarity: 0.61

Amides

Chemical Structure| 13466-43-8

[ 13466-43-8 ]

3-Bromopyridin-2(1H)-one

Similarity: 0.72

Chemical Structure| 81971-38-2

[ 81971-38-2 ]

3-Bromo-1-methylpyridin-2(1H)-one

Similarity: 0.68

Chemical Structure| 541-59-3

[ 541-59-3 ]

1H-Pyrrole-2,5-dione

Similarity: 0.63

Chemical Structure| 15018-56-1

[ 15018-56-1 ]

5-Bromo-6-methylpyrimidine-2,4-diol

Similarity: 0.62

Chemical Structure| 160989-35-5

[ 160989-35-5 ]

3,4-Dibromo-1-trityl-1H-pyrrole-2,5-dione

Similarity: 0.61

Related Parent Nucleus of
[ 1122-10-7 ]

Aliphatic Heterocycles

Chemical Structure| 541-59-3

[ 541-59-3 ]

1H-Pyrrole-2,5-dione

Similarity: 0.63

Chemical Structure| 160989-35-5

[ 160989-35-5 ]

3,4-Dibromo-1-trityl-1H-pyrrole-2,5-dione

Similarity: 0.61

Chemical Structure| 930-88-1

[ 930-88-1 ]

1-Methyl-1H-pyrrole-2,5-dione

Similarity: 0.59

Chemical Structure| 4144-22-3

[ 4144-22-3 ]

1-(tert-Butyl)-1H-pyrrole-2,5-dione

Similarity: 0.54

Chemical Structure| 952292-18-1

[ 952292-18-1 ]

1-(4-Aminobutyl)-1H-pyrrole-2,5-dione hydrochloride

Similarity: 0.53

Pyrrolines

Chemical Structure| 541-59-3

[ 541-59-3 ]

1H-Pyrrole-2,5-dione

Similarity: 0.63

Chemical Structure| 160989-35-5

[ 160989-35-5 ]

3,4-Dibromo-1-trityl-1H-pyrrole-2,5-dione

Similarity: 0.61

Chemical Structure| 930-88-1

[ 930-88-1 ]

1-Methyl-1H-pyrrole-2,5-dione

Similarity: 0.59

Chemical Structure| 4144-22-3

[ 4144-22-3 ]

1-(tert-Butyl)-1H-pyrrole-2,5-dione

Similarity: 0.54

Chemical Structure| 952292-18-1

[ 952292-18-1 ]

1-(4-Aminobutyl)-1H-pyrrole-2,5-dione hydrochloride

Similarity: 0.53