Home Cart 0 Sign in  
X

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

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 181147-94-4
Chemical Structure| 181147-94-4
Chemical Structure| 181147-94-4
Structure of 181147-94-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 181147-94-4 ]

Related Doc. of [ 181147-94-4 ]

Alternatived Products of [ 181147-94-4 ]

Product Details of [ 181147-94-4 ]

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

Calculated chemistry of [ 181147-94-4 ]

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:N/A
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#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 181147-94-4 ]

* 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.

  • Downstream synthetic route of [ 181147-94-4 ]

[ 181147-94-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 181147-94-4 ]
  • [ 1267869-57-7 ]
YieldReaction ConditionsOperation in experiment
a3) 2-(7-Fluoro-quinolin-2-yl)-ethylamine According to route a) starting from <strong>[181147-94-4]2-bromo-7-fluoro-quinoline</strong>
  • 2
  • [ 181147-94-4 ]
  • tert-butyl 4-benzoyl-6-(3,5-dimethylisoxazol-4-yl)-2-ethoxy-1H-benzo[d]imidazole-1-carboxylate [ No CAS ]
  • C30H25FN4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
[00194] To a solution of <strong>[181147-94-4]7-fluoro-2-bromoquinoline</strong> (54.1 mg) in THF (2 mL) was added BuLi (1.6 M, 0.25 mL) at -78C. After 5 min, a solution of phenyl ketone (60.0 mg) in THF (1 mL) was added at-78C. The reaction was immediately allowed to warm up to room temperature and stirred for 30 min. The reaction mixture was quenched with water (30 mL). The whole was extracted with AcOEt (30 mL x 3). Organic layer was washed with brine (30 mL) and dried over Na2S04. The solvent was removed under a reduced pressure to give the crude product. The crude product was treated with TFA to cleave the Boc group. The crude product was purified by a silica gel column chromatography (hexane: EtOAc, 7: 1 to 3:1) to give tert-butyl 4-benzoyl-6-(3,5-dimethylisoxazol-4-yl)-2-ethoxy-lH-benzo[d]imidazole-l- carboxylate. [00195] C26H27N305. MS. m/z 509.2 (M+l).
Same Skeleton Products
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