Home Cart 0 Sign in  

[ CAS No. 70733-25-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 70733-25-4
Chemical Structure| 70733-25-4
Structure of 70733-25-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 70733-25-4 ]

Related Doc. of [ 70733-25-4 ]

Alternatived Products of [ 70733-25-4 ]

Product Details of [ 70733-25-4 ]

CAS No. :70733-25-4 MDL No. :MFCD18088524
Formula : C7H9BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :WHVCTNJQZXBGDH-UHFFFAOYSA-N
M.W :201.06 Pubchem ID :12490137
Synonyms :

Calculated chemistry of [ 70733-25-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.92
TPSA : 52.04 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 : Yes
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.565 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.951 mg/ml ; 0.00473 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.24 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 70733-25-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 70733-25-4 ]

* 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.

  • Upstream synthesis route of [ 70733-25-4 ]
  • Downstream synthetic route of [ 70733-25-4 ]

[ 70733-25-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 827-24-7 ]
  • [ 70733-25-4 ]
YieldReaction ConditionsOperation in experiment
100% With ammonium chloride; zinc In tetrahydrofuran; methanol at 40℃; for 1 h; 2-bromo-4-methyl-6-nitroaniline (5.00 g, 21.64 mmol) was dissolved in MeOH(148 mL) and THF (18.50 mL). Ammonium chloride (23.15 g, 433 mmol) then zinc (14.15 g, 216 mmol) were added and the reaction mixture was heated to 40 °C for lh. The reaction mixture was cooled to ambient temperature, concentrated in vacuo, re-dissolved in EtOAc and saturated Na2CO3, and stirred vigorously for 10 minutes. The mixture was filtered through a sintered glass funnel and washed with more EtOAc. Theorganic layer was further washed twice with water, washed with brine, dried with sodium sulfate, filtered, and concentrated in vacuo to yield Intermediate I-iSA (4.35 g, 21.63 mmol, 100 percent yield). ‘H NMR (400MHz, CHLOROFORM-d) 6.81 (s, 1H), 6.48 (s, 1H), 3.66 (br. s., 2H), 3.46 (br. s., 2H), 2.19 (s, 3H). LC-MS: method H, RT = 0.93 mm, MS (ESI) m/z: 201.0 (M+H)
100% With ammonium chloride; zinc In tetrahydrofuran; methanol at 40℃; for 1 h; 2-bromo-4-methyl-6-nitroaniline (5.00 g, 21.64 mmol) was dissolved in MeOH (148 mL) and THF (18.50 mL). Ammonium chloride (23.15 g, 433 mmol) then zinc (14.15 g, 216 mmol) were added and the reaction mixture was heated to 40 °C for lh. The reaction mixture was cooled to ambient temperature, concentrated in vacuo, re-dissolved in EtOAc and saturated Na2CO3, and stirred vigorously for 10 minutes. Themixture was filtered through a sintered glass funnel and washed with more EtOAc. The organic layer was further washed twice with water, washed with brine, dried with sodium sulfate, filtered, and concentrated in vacuo to yield Intermediate I-iSA (4.35 g, 21.63 mmol, 100 percent yield). ‘H NMR (400MHz, CHLOROFORM-d) 6.81 (s, 1H), 6.48 (s, 1H), 3.66 (br. s., 2H), 3.46 (br. s., 2H), 2.19 (s, 3H). LC-MS: method H, RT = 0.93 mm,MS (ESI) m/z: 201.0 (M+H)
Reference: [1] Patent: WO2018/13776, 2018, A1, . Location in patent: Page/Page column 98
[2] Patent: WO2018/13774, 2018, A1, . Location in patent: Page/Page column 139
[3] Organic Letters, 2006, vol. 8, # 22, p. 4989 - 4992
[4] Chemische Berichte, 1890, vol. 23, p. 1044
  • 2
  • [ 62827-39-8 ]
  • [ 70733-25-4 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 4, p. 294 - 295
  • 3
  • [ 40371-61-7 ]
  • [ 70733-25-4 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 4, p. 294 - 295
  • 4
  • [ 103-89-9 ]
  • [ 70733-25-4 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 4, p. 294 - 295
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 70733-25-4 ]

Aryls

Chemical Structure| 53078-85-6

[ 53078-85-6 ]

2-Bromo-5-methylaniline

Similarity: 0.93

Chemical Structure| 102169-44-8

[ 102169-44-8 ]

4-Bromo-5-methylbenzene-1,2-diamine

Similarity: 0.90

Chemical Structure| 74586-53-1

[ 74586-53-1 ]

3-Bromo-5-methylaniline

Similarity: 0.88

Chemical Structure| 76153-06-5

[ 76153-06-5 ]

5-Bromo-3-methylbenzene-1,2-diamine

Similarity: 0.86

Chemical Structure| 1575-36-6

[ 1575-36-6 ]

3-Bromobenzene-1,2-diamine

Similarity: 0.85

Bromides

Chemical Structure| 53078-85-6

[ 53078-85-6 ]

2-Bromo-5-methylaniline

Similarity: 0.93

Chemical Structure| 102169-44-8

[ 102169-44-8 ]

4-Bromo-5-methylbenzene-1,2-diamine

Similarity: 0.90

Chemical Structure| 74586-53-1

[ 74586-53-1 ]

3-Bromo-5-methylaniline

Similarity: 0.88

Chemical Structure| 76153-06-5

[ 76153-06-5 ]

5-Bromo-3-methylbenzene-1,2-diamine

Similarity: 0.86

Chemical Structure| 1575-36-6

[ 1575-36-6 ]

3-Bromobenzene-1,2-diamine

Similarity: 0.85

Amines

Chemical Structure| 53078-85-6

[ 53078-85-6 ]

2-Bromo-5-methylaniline

Similarity: 0.93

Chemical Structure| 102169-44-8

[ 102169-44-8 ]

4-Bromo-5-methylbenzene-1,2-diamine

Similarity: 0.90

Chemical Structure| 74586-53-1

[ 74586-53-1 ]

3-Bromo-5-methylaniline

Similarity: 0.88

Chemical Structure| 76153-06-5

[ 76153-06-5 ]

5-Bromo-3-methylbenzene-1,2-diamine

Similarity: 0.86

Chemical Structure| 1575-36-6

[ 1575-36-6 ]

3-Bromobenzene-1,2-diamine

Similarity: 0.85