Home Cart 0 Sign in  

[ CAS No. 1201844-77-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1201844-77-0
Chemical Structure| 1201844-77-0
Structure of 1201844-77-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1201844-77-0 ]

Related Doc. of [ 1201844-77-0 ]

Alternatived Products of [ 1201844-77-0 ]

Product Details of [ 1201844-77-0 ]

CAS No. :1201844-77-0 MDL No. :MFCD26400835
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :CZBFNDVOWSXIFQ-UHFFFAOYSA-N
M.W :238.08 Pubchem ID :66665222
Synonyms :

Calculated chemistry of [ 1201844-77-0 ]

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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0578 mg/ml ; 0.000243 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.253 mg/ml ; 0.00106 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 : 1.74

Safety of [ 1201844-77-0 ]

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

Application In Synthesis of [ 1201844-77-0 ]

* 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 [ 1201844-77-0 ]
  • Downstream synthetic route of [ 1201844-77-0 ]

[ 1201844-77-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 552330-94-6 ]
  • [ 1201844-77-0 ]
Reference: [1] Patent: WO2009/155121, 2009, A2, . Location in patent: Page/Page column 75
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1201844-77-0 ]

Bromides

Chemical Structure| 552330-94-6

[ 552330-94-6 ]

6-Bromoquinolin-3-ol

Similarity: 0.94

Chemical Structure| 1198-14-7

[ 1198-14-7 ]

5-Bromoquinolin-8-ol

Similarity: 0.86

Chemical Structure| 103862-55-1

[ 103862-55-1 ]

5-Bromo-8-methoxy-2-methylquinoline

Similarity: 0.85

Chemical Structure| 13019-32-4

[ 13019-32-4 ]

7-Bromoquinolin-8-ol

Similarity: 0.84

Chemical Structure| 1070879-27-4

[ 1070879-27-4 ]

4-Bromo-7-methoxyquinoline

Similarity: 0.83

Ethers

Chemical Structure| 103862-55-1

[ 103862-55-1 ]

5-Bromo-8-methoxy-2-methylquinoline

Similarity: 0.85

Chemical Structure| 6931-17-5

[ 6931-17-5 ]

3-Methoxyquinoline

Similarity: 0.85

Chemical Structure| 1070879-27-4

[ 1070879-27-4 ]

4-Bromo-7-methoxyquinoline

Similarity: 0.83

Chemical Structure| 1359703-75-5

[ 1359703-75-5 ]

4-Bromo-6-methoxy-7-methylquinoline

Similarity: 0.81

Chemical Structure| 666734-51-6

[ 666734-51-6 ]

4-Bromo-6,7-dimethoxyquinoline

Similarity: 0.81

Related Parent Nucleus of
[ 1201844-77-0 ]

Quinolines

Chemical Structure| 552330-94-6

[ 552330-94-6 ]

6-Bromoquinolin-3-ol

Similarity: 0.94

Chemical Structure| 1198-14-7

[ 1198-14-7 ]

5-Bromoquinolin-8-ol

Similarity: 0.86

Chemical Structure| 103862-55-1

[ 103862-55-1 ]

5-Bromo-8-methoxy-2-methylquinoline

Similarity: 0.85

Chemical Structure| 6931-17-5

[ 6931-17-5 ]

3-Methoxyquinoline

Similarity: 0.85

Chemical Structure| 13019-32-4

[ 13019-32-4 ]

7-Bromoquinolin-8-ol

Similarity: 0.84