Home Cart 0 Sign in  

[ CAS No. 181147-94-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 181147-94-4
Chemical Structure| 181147-94-4
Structure of 181147-94-4 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 181147-94-4 ]

Related Doc. of [ 181147-94-4 ]

Alternatived Products of [ 181147-94-4 ]
Product Citations

Product Details of [ 181147-94-4 ]

CAS No. :181147-94-4 MDL No. :MFCD11042212
Formula : C9H5BrFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :CZZGLPOYHNAIBA-UHFFFAOYSA-N
M.W : 226.05 Pubchem ID :71435631
Synonyms :

Calculated chemistry of [ 181147-94-4 ]      Expand+

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 : 0.0
Molar Refractivity : 49.4
TPSA : 12.89 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) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 3.56
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0257 mg/ml ; 0.000114 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.125 mg/ml ; 0.000554 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00327 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 181147-94-4 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 181147-94-4 ]

Fluorinated Building Blocks

Chemical Structure| 159870-91-4

[ 159870-91-4 ]

2-Bromo-6-fluoroquinoline

Similarity: 0.98

Chemical Structure| 1070879-29-6

[ 1070879-29-6 ]

4-Bromo-7-fluoroquinoline

Similarity: 0.81

Chemical Structure| 127827-52-5

[ 127827-52-5 ]

6-Bromo-7-fluoroquinoline

Similarity: 0.81

Chemical Structure| 791626-57-8

[ 791626-57-8 ]

6-Fluoroquinolin-2-amine

Similarity: 0.79

Chemical Structure| 394-68-3

[ 394-68-3 ]

8-Fluoroquinoline

Similarity: 0.78

Bromides

Chemical Structure| 159870-91-4

[ 159870-91-4 ]

2-Bromo-6-fluoroquinoline

Similarity: 0.98

Chemical Structure| 302939-86-2

[ 302939-86-2 ]

2-Bromo-6-methylquinoline

Similarity: 0.83

Chemical Structure| 1070879-29-6

[ 1070879-29-6 ]

4-Bromo-7-fluoroquinoline

Similarity: 0.81

Chemical Structure| 127827-52-5

[ 127827-52-5 ]

6-Bromo-7-fluoroquinoline

Similarity: 0.81

Chemical Structure| 39774-26-0

[ 39774-26-0 ]

2-Bromo-6-phenylpyridine

Similarity: 0.80

Related Parent Nucleus of
[ 181147-94-4 ]

Quinolines

Chemical Structure| 159870-91-4

[ 159870-91-4 ]

2-Bromo-6-fluoroquinoline

Similarity: 0.98

Chemical Structure| 302939-86-2

[ 302939-86-2 ]

2-Bromo-6-methylquinoline

Similarity: 0.83

Chemical Structure| 1070879-29-6

[ 1070879-29-6 ]

4-Bromo-7-fluoroquinoline

Similarity: 0.81

Chemical Structure| 127827-52-5

[ 127827-52-5 ]

6-Bromo-7-fluoroquinoline

Similarity: 0.81

Chemical Structure| 64658-04-4

[ 64658-04-4 ]

2-Bromo-4-methylquinoline

Similarity: 0.79

; ;