Home Cart 0 Sign in  
X

[ CAS No. 1260657-19-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1260657-19-9
Chemical Structure| 1260657-19-9
Chemical Structure| 1260657-19-9
Structure of 1260657-19-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1260657-19-9 ]

Related Doc. of [ 1260657-19-9 ]

Alternatived Products of [ 1260657-19-9 ]

Product Details of [ 1260657-19-9 ]

CAS No. :1260657-19-9 MDL No. :MFCD09027697
Formula : C8H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :FOIJNKOSXGBMCY-UHFFFAOYSA-N
M.W :224.06 Pubchem ID :66570684
Synonyms :

Calculated chemistry of [ 1260657-19-9 ]

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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 1.89
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) : -3.03
Solubility : 0.209 mg/ml ; 0.000933 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.576 mg/ml ; 0.00257 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 : 1.6

Safety of [ 1260657-19-9 ]

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 [ 1260657-19-9 ]

* 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 [ 1260657-19-9 ]
  • Downstream synthetic route of [ 1260657-19-9 ]

[ 1260657-19-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 290-87-9 ]
  • [ 114344-60-4 ]
  • [ 1260657-19-9 ]
Reference: [1] Patent: WO2012/595, 2012, A1, . Location in patent: Page/Page column 86
[2] Patent: US2013/102603, 2013, A1, . Location in patent: Paragraph 0372; 0373
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1260657-19-9 ]

Bromides

Chemical Structure| 1123169-41-4

[ 1123169-41-4 ]

8-Bromoquinazoline

Similarity: 0.92

Chemical Structure| 1201784-87-3

[ 1201784-87-3 ]

5-Bromoquinazolin-4-amine

Similarity: 0.90

Chemical Structure| 956100-62-2

[ 956100-62-2 ]

8-Bromo-2-chloroquinazolin-4-amine

Similarity: 0.88

Chemical Structure| 21419-48-7

[ 21419-48-7 ]

6-Bromoquinazolin-4-amine

Similarity: 0.84

Chemical Structure| 1123169-43-6

[ 1123169-43-6 ]

7-Bromoquinazolin-4-amine

Similarity: 0.82

Amines

Chemical Structure| 1201784-87-3

[ 1201784-87-3 ]

5-Bromoquinazolin-4-amine

Similarity: 0.90

Chemical Structure| 956100-62-2

[ 956100-62-2 ]

8-Bromo-2-chloroquinazolin-4-amine

Similarity: 0.88

Chemical Structure| 21419-48-7

[ 21419-48-7 ]

6-Bromoquinazolin-4-amine

Similarity: 0.84

Chemical Structure| 1123169-43-6

[ 1123169-43-6 ]

7-Bromoquinazolin-4-amine

Similarity: 0.82

Chemical Structure| 137553-43-6

[ 137553-43-6 ]

2,4-Diamino-7-bromoquinazoline

Similarity: 0.77

Related Parent Nucleus of
[ 1260657-19-9 ]

Quinazolines

Chemical Structure| 1123169-41-4

[ 1123169-41-4 ]

8-Bromoquinazoline

Similarity: 0.92

Chemical Structure| 1201784-87-3

[ 1201784-87-3 ]

5-Bromoquinazolin-4-amine

Similarity: 0.90

Chemical Structure| 956100-62-2

[ 956100-62-2 ]

8-Bromo-2-chloroquinazolin-4-amine

Similarity: 0.88

Chemical Structure| 21419-48-7

[ 21419-48-7 ]

6-Bromoquinazolin-4-amine

Similarity: 0.84

Chemical Structure| 1123169-43-6

[ 1123169-43-6 ]

7-Bromoquinazolin-4-amine

Similarity: 0.82