Home Cart 0 Sign in  

[ CAS No. 679433-91-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 679433-91-1
Chemical Structure| 679433-91-1
Structure of 679433-91-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 679433-91-1 ]

Related Doc. of [ 679433-91-1 ]

Alternatived Products of [ 679433-91-1 ]

Product Details of [ 679433-91-1 ]

CAS No. :679433-91-1 MDL No. :MFCD11846305
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :JBWGLXQEEJHTHI-UHFFFAOYSA-N
M.W :238.08 Pubchem ID :58828873
Synonyms :

Calculated chemistry of [ 679433-91-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.76
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0659 mg/ml ; 0.000277 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.314 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 679433-91-1 ]

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 [ 679433-91-1 ]

* 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 [ 679433-91-1 ]
  • Downstream synthetic route of [ 679433-91-1 ]

[ 679433-91-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 25016-01-7 ]
  • [ 679433-91-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 715 - 734
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 679433-91-1 ]

Bromides

Chemical Structure| 660398-06-1

[ 660398-06-1 ]

8-Bromoisoquinolin-7-ol

Similarity: 0.83

Chemical Structure| 914349-55-6

[ 914349-55-6 ]

3-(3-Bromo-4-methoxyphenyl)pyridine

Similarity: 0.81

Chemical Structure| 168823-65-2

[ 168823-65-2 ]

2-(3-Bromo-4-methoxyphenyl)pyridine

Similarity: 0.81

Chemical Structure| 1015070-56-0

[ 1015070-56-0 ]

6-Bromoisoquinolin-4-ol

Similarity: 0.76

Chemical Structure| 34784-04-8

[ 34784-04-8 ]

5-Bromoisoquinoline

Similarity: 0.74

Ethers

Chemical Structure| 914349-55-6

[ 914349-55-6 ]

3-(3-Bromo-4-methoxyphenyl)pyridine

Similarity: 0.81

Chemical Structure| 168823-65-2

[ 168823-65-2 ]

2-(3-Bromo-4-methoxyphenyl)pyridine

Similarity: 0.81

Chemical Structure| 1418117-87-9

[ 1418117-87-9 ]

5-Methoxyisoquinoline hydrochloride

Similarity: 0.78

Chemical Structure| 39989-39-4

[ 39989-39-4 ]

7-Methoxyisoquinoline

Similarity: 0.74

Chemical Structure| 52986-70-6

[ 52986-70-6 ]

6-Methoxyisoquinoline

Similarity: 0.74

Related Parent Nucleus of
[ 679433-91-1 ]

Isoquinolines

Chemical Structure| 660398-06-1

[ 660398-06-1 ]

8-Bromoisoquinolin-7-ol

Similarity: 0.83

Chemical Structure| 1418117-87-9

[ 1418117-87-9 ]

5-Methoxyisoquinoline hydrochloride

Similarity: 0.78

Chemical Structure| 1015070-56-0

[ 1015070-56-0 ]

6-Bromoisoquinolin-4-ol

Similarity: 0.76

Chemical Structure| 39989-39-4

[ 39989-39-4 ]

7-Methoxyisoquinoline

Similarity: 0.74

Chemical Structure| 52986-70-6

[ 52986-70-6 ]

6-Methoxyisoquinoline

Similarity: 0.74