天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 52414-97-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52414-97-8
Chemical Structure| 52414-97-8
Structure of 52414-97-8 * 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 [ 52414-97-8 ]

Related Doc. of [ 52414-97-8 ]

Alternatived Products of [ 52414-97-8 ]
Product Citations

Product Details of [ 52414-97-8 ]

CAS No. :52414-97-8 MDL No. :MFCD02673631
Formula : C7H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XDKMDDOCVPNVMB-UHFFFAOYSA-N
M.W : 216.03 Pubchem ID :142929
Synonyms :

Calculated chemistry of [ 52414-97-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.93
TPSA : 45.82 ?2

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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.77
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.115 mg/ml ; 0.000531 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0843 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.204 mg/ml ; 0.000946 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 52414-97-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52414-97-8 ]

* 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 [ 52414-97-8 ]

[ 52414-97-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 52414-97-8 ]
  • [ 53848-17-2 ]
YieldReaction ConditionsOperation in experiment
42% A mixture of tellurium (21.6 g, 169.4 mmol) and NaBH4 (15.0 g, 396 mmol) in 575 mL of absolute EtOH was heated at reflux under an atmosphere of N2 for 1 hr, then allowed to cool to rt. A solution of 3-bromo-2-nitrotoluene (1c; 7.32 g, 33.8 mmol) in 25 mL EtOH was added all at once and the mixture stirred at room temp for 2 hrs. The reaction mixture was filtered through a CELITE pad and the filtrate evaporated under reduced pressure. The residue was taken up in Et2O (about 200 mL), washed with brine then dried over MgSO4. Evaporation of the solvent afforded 2.66 g (42%) of 2a as a dark liquid.
42% step 2 2-BROMO-6-METHYLANILINE (2a) -A mixture of tellurium (21.6 g, 169.4 mmol) and NaBH4 (15.0 g, 396 mmol) in 575 mL of absolute ETOH was heated at reflux under an atmosphere of N2 for 1 hr, then allowed to cool to rt. A solution of 3-bromo-2- nitrotoluene (LC ; 7.32g, 33.8 mmol) in 25 mL ETOH was added all at once and the mixture allowed to stir at room temperature for 2 hrs. The reaction mixture was filtered through a CELITE (D pad and the filtrate evaporated under reduced pressure. The residue was taken up in ET20 (about 200 mL), washed with brine then dried over MGS04. Evaporation of the solvent afforded 2.66g (42%) of 2a as a dark liquid.
  • 2
  • [ 591-17-3 ]
  • [ 7697-37-2 ]
  • [ 108-39-4 ]
  • [ 52414-98-9 ]
  • [ 52414-97-8 ]
  • [ 40385-54-4 ]
  • 3
  • [ 591-17-3 ]
  • [ 7697-37-2 ]
  • [ 52414-98-9 ]
  • [ 52414-97-8 ]
  • [ 40385-54-4 ]
  • [ 5411-53-0 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 4 2-Bromo-6-methylbenzenamine A mixture of mercuric acetate (100 g, 0.31 mol) and 4-nitrotoluene (500 g, 3.6 mol) is heated at 150 C. for 4 hr. A small amount of precipitate is filtered off and a saturated salt solution is added. The reaction is steam distilled to remove unreacted 4-nitrotoluene (about 350 ml). A gold colored precipitate is filtered off (100 g), crushed to a fine powder and added portionwise to bromine (50 g) in a cold saturated solution of potassium bromide (80 g). This is stirred for 1 hr and chloroform and water is added. A solid by-product is filtered off. The aqueous phase is extracted with chloroform. The combined chloroform extracts are dried and evaporated to afford 90 g of semisolid. Chromatography on silica gel using 80% acetone in toluene gives 46 g of 3-bromo-2-nitrotoluene: nmr (CDCl3) delta 2.5 (s, 3H) and 7.8 (m, 3H).
  • 5
  • [ 52414-97-8 ]
  • [ 845751-59-9 ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 52414-97-8 ]

Aryls

Chemical Structure| 5326-34-1

[ 5326-34-1 ]

1-Bromo-4-methyl-2-nitrobenzene

Similarity: 0.96

Chemical Structure| 102170-56-9

[ 102170-56-9 ]

2-Bromo-6-methyl-4-nitroaniline

Similarity: 0.95

Chemical Structure| 827-24-7

[ 827-24-7 ]

2-Bromo-4-methyl-6-nitroaniline

Similarity: 0.88

Chemical Structure| 69383-59-1

[ 69383-59-1 ]

1-Bromo-2,4-dimethyl-5-nitrobenzene

Similarity: 0.88

Chemical Structure| 55289-35-5

[ 55289-35-5 ]

2-Bromo-6-nitrotoluene

Similarity: 0.88

Bromides

Chemical Structure| 5326-34-1

[ 5326-34-1 ]

1-Bromo-4-methyl-2-nitrobenzene

Similarity: 0.96

Chemical Structure| 102170-56-9

[ 102170-56-9 ]

2-Bromo-6-methyl-4-nitroaniline

Similarity: 0.95

Chemical Structure| 827-24-7

[ 827-24-7 ]

2-Bromo-4-methyl-6-nitroaniline

Similarity: 0.88

Chemical Structure| 69383-59-1

[ 69383-59-1 ]

1-Bromo-2,4-dimethyl-5-nitrobenzene

Similarity: 0.88

Chemical Structure| 55289-35-5

[ 55289-35-5 ]

2-Bromo-6-nitrotoluene

Similarity: 0.88

Nitroes

Chemical Structure| 5326-34-1

[ 5326-34-1 ]

1-Bromo-4-methyl-2-nitrobenzene

Similarity: 0.96

Chemical Structure| 102170-56-9

[ 102170-56-9 ]

2-Bromo-6-methyl-4-nitroaniline

Similarity: 0.95

Chemical Structure| 827-24-7

[ 827-24-7 ]

2-Bromo-4-methyl-6-nitroaniline

Similarity: 0.88

Chemical Structure| 69383-59-1

[ 69383-59-1 ]

1-Bromo-2,4-dimethyl-5-nitrobenzene

Similarity: 0.88

Chemical Structure| 55289-35-5

[ 55289-35-5 ]

2-Bromo-6-nitrotoluene

Similarity: 0.88

; ;