Home Cart 0 Sign in  

[ CAS No. 959558-28-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 959558-28-2
Chemical Structure| 959558-28-2
Structure of 959558-28-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 959558-28-2 ]

Related Doc. of [ 959558-28-2 ]

Alternatived Products of [ 959558-28-2 ]

Product Details of [ 959558-28-2 ]

CAS No. :959558-28-2 MDL No. :MFCD14707654
Formula : C8H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :GIFGLLRPNLFCGT-UHFFFAOYSA-N
M.W :224.06 Pubchem ID :23727075
Synonyms :

Calculated chemistry of [ 959558-28-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.64
TPSA : 51.8 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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.432 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.9 mg/ml ; 0.00849 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0332 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 959558-28-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 959558-28-2 ]

* 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 [ 959558-28-2 ]
  • Downstream synthetic route of [ 959558-28-2 ]

[ 959558-28-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 27225-00-9 ]
  • [ 959558-28-2 ]
YieldReaction ConditionsOperation in experiment
18.5 g at 20 - 25℃; for 1 h; 4-Bromo-2,7-naphthyridin-1-ylamine
32 g of 2,7-naphthyridin-1-ylamine is dissolved in 200 ml of acetic acid at room temperature. 35 g of bromine in 200 ml of acetic acid are then added slowly that the temperature does not exceed 25°. The mixture is stirred for a further 60 minutes.The suspension obtained is dissolved in 500 ml of water, and the pH is adjusted to pH 7-8 using 500 ml of 25percent aqueous ammonia solution.The mixture is stirred for 14 h. The brown precipitate is filtered off, washed with water and dried, giving 28.3 g of crude product. Purification by flash chromatography in ethyl acetate/methanol gives 18.5 g of 4-bromo-2,7-naphthyridin-1-ylamine, M224.06 g/mol, M+H found 224.
Reference: [1] Patent: US2015/252041, 2015, A1, . Location in patent: Paragraph 0167; 0168; 0169
  • 2
  • [ 5444-01-9 ]
  • [ 959558-28-2 ]
Reference: [1] Patent: US2015/252041, 2015, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 959558-28-2 ]

Bromides

Chemical Structure| 374537-97-0

[ 374537-97-0 ]

2-Amino-5-bromo-3,4-dimethylpyridine

Similarity: 0.93

Chemical Structure| 55270-27-4

[ 55270-27-4 ]

4-Bromoisoquinolin-1-amine

Similarity: 0.90

Chemical Structure| 98198-48-2

[ 98198-48-2 ]

2-Amino-5-bromo-4-methylpyridine

Similarity: 0.86

Chemical Structure| 3430-21-5

[ 3430-21-5 ]

5-Bromo-3-methylpyridin-2-amine

Similarity: 0.86

Chemical Structure| 852570-80-0

[ 852570-80-0 ]

5-Bromoisoquinolin-1-amine

Similarity: 0.81

Amines

Chemical Structure| 374537-97-0

[ 374537-97-0 ]

2-Amino-5-bromo-3,4-dimethylpyridine

Similarity: 0.93

Chemical Structure| 55270-27-4

[ 55270-27-4 ]

4-Bromoisoquinolin-1-amine

Similarity: 0.90

Chemical Structure| 98198-48-2

[ 98198-48-2 ]

2-Amino-5-bromo-4-methylpyridine

Similarity: 0.86

Chemical Structure| 3430-21-5

[ 3430-21-5 ]

5-Bromo-3-methylpyridin-2-amine

Similarity: 0.86

Chemical Structure| 852570-80-0

[ 852570-80-0 ]

5-Bromoisoquinolin-1-amine

Similarity: 0.81

Related Parent Nucleus of
[ 959558-28-2 ]

Naphthyridines

Chemical Structure| 55570-60-0

[ 55570-60-0 ]

1,6-Naphthyridin-5-amine

Similarity: 0.67

Chemical Structure| 72754-05-3

[ 72754-05-3 ]

6-Bromo-1,8-naphthyridin-2-ol

Similarity: 0.64

Chemical Structure| 254-60-4

[ 254-60-4 ]

1,8-Diazanaphthalene

Similarity: 0.61

Chemical Structure| 1569-16-0

[ 1569-16-0 ]

2-Methyl[1,8]-Naphthyridine

Similarity: 0.61

Chemical Structure| 17965-78-5

[ 17965-78-5 ]

3-Bromo-1,8-naphthyridine

Similarity: 0.61