Home Cart 0 Sign in  
X

[ CAS No. 120740-10-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 120740-10-5
Chemical Structure| 120740-10-5
Chemical Structure| 120740-10-5
Structure of 120740-10-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 120740-10-5 ]

Related Doc. of [ 120740-10-5 ]

Alternatived Products of [ 120740-10-5 ]

Product Details of [ 120740-10-5 ]

CAS No. :120740-10-5 MDL No. :MFCD06738744
Formula : C6H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :AMCICDDTKARWJB-UHFFFAOYSA-N
M.W : 187.04 Pubchem ID :22450529
Synonyms :

Calculated chemistry of [ 120740-10-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.61
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.43 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 14.0 mg/ml ; 0.0748 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.223 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 120740-10-5 ]

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

Application In Synthesis of [ 120740-10-5 ]

* 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 [ 120740-10-5 ]
  • Downstream synthetic route of [ 120740-10-5 ]

[ 120740-10-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 101990-45-8 ]
  • [ 120740-10-5 ]
YieldReaction ConditionsOperation in experiment
40%
Stage #1: With hexamethylenetetramine In chloroform at 20℃; for 16 h;
Stage #2: With ammonium hydroxide In water for 1.5 h; Reflux
Stage #3: With formaldehyd In water at 20℃;
2-bromo-5-methyl-pyridine (70.0 mmol) and N-bromosuccinimide (80.0 mmol) were dissolved in 1,2- dichioroethane (150 ml) and to this mixture 2,2’-azobis(2- ethylpropionitrile) (1.50 mmol) was added. The reaction mixture was heated under reflux at 85° C. for 15 minutes and next portion of 2,2’-azobis(2-methylpropionitrile) (1.50 mmol) was added and reaction mixture was heated at 85° C. for further 15 minutes. After cooling to room temperature was the reaction mixture kept at 5° C. for 2 hours and the precipitate was filtered off and washed with small amount of 1 ,2-dichlo- roethane. The filtrate was evaporated under reduced pressure and the crude product was used for further reaction step without purification. The crude 2-bromo-5-bromomethyl-py- ridine was dissolved in chloroform (100 ml) and urotropine (70.0 mmol) was added. The reaction mixture was stirred at room temperature for 16 hours. The precipitate was filtered off, washed with small amount of chloroform and dried on air. The crude urotropine salt was refluxed in a mixture of conc. ammonium hydroxide (12 ml) and water (80 ml) for 90 minutes and afier cooling to room temperature, 40percent formaldehyde (5.0 ml) was added with stirring. The precipitate was filtered off, washed with ice-cold water and dried in vacuum dessicator. The crude product was crystallized from ethanol. Yield: 40percent m.p. 105-106° C. Elemental analysis: Calcd. for C5H7HrN2 (187.04): C, 38.53; H, 3.77; N, 14.98. Found: C, 38.22; H, 3.72; N, 14.71. HPLC-MS (ESI+): 188.02(97.2percent). ‘H NMR (DMSO, d5): 4.04 (t, J=5.67, 2H, CH2), 7.71 (d, J=8.19, 1H,ArH), 7.95 (dd, J=8.19, J’=i.95, 1H,ArH), 8.51 (d, J=i .95, 1H, ArH), 8.74 (s(br), 2H, NH2).
Reference: [1] Patent: US2015/368248, 2015, A1, . Location in patent: Paragraph 0089
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 15, p. 6234 - 6247
  • 2
  • [ 120740-11-6 ]
  • [ 120740-10-5 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2008, vol. 56, # 1, p. 204 - 212
  • 3
  • [ 3510-66-5 ]
  • [ 120740-10-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 15, p. 6234 - 6247
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 120740-10-5 ]

Bromides

Chemical Structure| 2061979-42-6

[ 2061979-42-6 ]

Bis((6-bromopyridin-3-yl)methyl)amine

Similarity: 0.92

Chemical Structure| 3510-66-5

[ 3510-66-5 ]

2-Bromo-5-methylpyridine

Similarity: 0.86

Chemical Structure| 89466-16-0

[ 89466-16-0 ]

6-Bromo-3-methylpyridin-2-amine

Similarity: 0.84

Chemical Structure| 1231930-25-8

[ 1231930-25-8 ]

1-((6-Bromopyridin-3-yl)methyl)-4-ethylpiperazine

Similarity: 0.83

Chemical Structure| 109-04-6

[ 109-04-6 ]

2-Bromopyridine

Similarity: 0.77

Amines

Chemical Structure| 2061979-42-6

[ 2061979-42-6 ]

Bis((6-bromopyridin-3-yl)methyl)amine

Similarity: 0.92

Chemical Structure| 89466-16-0

[ 89466-16-0 ]

6-Bromo-3-methylpyridin-2-amine

Similarity: 0.84

Chemical Structure| 1260860-64-7

[ 1260860-64-7 ]

3-Bromoisoquinolin-5-amine

Similarity: 0.77

Chemical Structure| 19798-81-3

[ 19798-81-3 ]

6-Bromopyridin-2-amine

Similarity: 0.76

Chemical Structure| 3731-52-0

[ 3731-52-0 ]

Pyridin-3-ylmethanamine

Similarity: 0.75

Related Parent Nucleus of
[ 120740-10-5 ]

Pyridines

Chemical Structure| 2061979-42-6

[ 2061979-42-6 ]

Bis((6-bromopyridin-3-yl)methyl)amine

Similarity: 0.92

Chemical Structure| 3510-66-5

[ 3510-66-5 ]

2-Bromo-5-methylpyridine

Similarity: 0.86

Chemical Structure| 89466-16-0

[ 89466-16-0 ]

6-Bromo-3-methylpyridin-2-amine

Similarity: 0.84

Chemical Structure| 1231930-25-8

[ 1231930-25-8 ]

1-((6-Bromopyridin-3-yl)methyl)-4-ethylpiperazine

Similarity: 0.83

Chemical Structure| 109-04-6

[ 109-04-6 ]

2-Bromopyridine

Similarity: 0.77