Home Cart 0 Sign in  

[ CAS No. 50786-37-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50786-37-3
Chemical Structure| 50786-37-3
Structure of 50786-37-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 50786-37-3 ]

Related Doc. of [ 50786-37-3 ]

Alternatived Products of [ 50786-37-3 ]

Product Details of [ 50786-37-3 ]

CAS No. :50786-37-3 MDL No. :MFCD01646058
Formula : C5H4Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZGOYBMZUFFEHSP-UHFFFAOYSA-N
M.W : 251.91 Pubchem ID :824582
Synonyms :

Calculated chemistry of [ 50786-37-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.04
TPSA : 38.91 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.36
Log Po/w (SILICOS-IT) : 2.06
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.207 mg/ml ; 0.000821 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 1.18 mg/ml ; 0.00468 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.106 mg/ml ; 0.000422 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.07

Safety of [ 50786-37-3 ]

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

Application In Synthesis of [ 50786-37-3 ]

* 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 [ 50786-37-3 ]
  • Downstream synthetic route of [ 50786-37-3 ]

[ 50786-37-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 462-08-8 ]
  • [ 50786-37-3 ]
Reference: [1] Patent: US2018/282347, 2018, A1, . Location in patent: Paragraph 0919; 0920
  • 2
  • [ 4487-57-4 ]
  • [ 50786-37-3 ]
Reference: [1] Patent: WO2010/78408, 2010, A1, . Location in patent: Page/Page column 136
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 50786-37-3 ]

Bromides

Chemical Structure| 239137-39-4

[ 239137-39-4 ]

3-Amino-4-bromopyridine

Similarity: 0.84

Chemical Structure| 53242-19-6

[ 53242-19-6 ]

5,6-Dibromopyridin-3-amine

Similarity: 0.84

Chemical Structure| 58530-53-3

[ 58530-53-3 ]

2,4-Dibromopyridine

Similarity: 0.82

Chemical Structure| 13534-97-9

[ 13534-97-9 ]

6-Bromopyridin-3-amine

Similarity: 0.80

Chemical Structure| 2408-70-0

[ 2408-70-0 ]

2,4,6-Tribromopyridine

Similarity: 0.73

Amines

Chemical Structure| 239137-39-4

[ 239137-39-4 ]

3-Amino-4-bromopyridine

Similarity: 0.84

Chemical Structure| 53242-19-6

[ 53242-19-6 ]

5,6-Dibromopyridin-3-amine

Similarity: 0.84

Chemical Structure| 13534-97-9

[ 13534-97-9 ]

6-Bromopyridin-3-amine

Similarity: 0.80

Chemical Structure| 13535-01-8

[ 13535-01-8 ]

5-Bromopyridin-3-amine

Similarity: 0.73

Chemical Structure| 1033203-41-6

[ 1033203-41-6 ]

6-Bromopyridine-3,4-diamine

Similarity: 0.71

Related Parent Nucleus of
[ 50786-37-3 ]

Pyridines

Chemical Structure| 239137-39-4

[ 239137-39-4 ]

3-Amino-4-bromopyridine

Similarity: 0.84

Chemical Structure| 53242-19-6

[ 53242-19-6 ]

5,6-Dibromopyridin-3-amine

Similarity: 0.84

Chemical Structure| 58530-53-3

[ 58530-53-3 ]

2,4-Dibromopyridine

Similarity: 0.82

Chemical Structure| 13534-97-9

[ 13534-97-9 ]

6-Bromopyridin-3-amine

Similarity: 0.80

Chemical Structure| 2408-70-0

[ 2408-70-0 ]

2,4,6-Tribromopyridine

Similarity: 0.73