Alternatived Products of [ 49602-97-3 ]
Product Details of [ 49602-97-3 ]
CAS No. : 49602-97-3
MDL No. : MFCD07779064
Formula :
C9 H6 BrNS
Boiling Point :
-
Linear Structure Formula : -
InChI Key : N/A
M.W : 240.12 g/mol
Pubchem ID : -
Synonyms :
Calculated chemistry of of [ 49602-97-3 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
11
Fraction Csp3 :
0.0
Num. rotatable bonds :
1
Num. H-bond acceptors :
1.0
Num. H-bond donors :
0.0
Molar Refractivity :
55.25
TPSA :
41.13 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.39 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.35
Log Po/w (XLOGP3) :
3.34
Log Po/w (WLOGP) :
3.57
Log Po/w (MLOGP) :
2.3
Log Po/w (SILICOS-IT) :
4.38
Consensus Log Po/w :
3.19
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.05
Solubility :
0.0216 mg/ml ; 0.0000901 mol/l
Class :
Moderately soluble
Log S (Ali) :
-3.88
Solubility :
0.0316 mg/ml ; 0.000132 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.67
Solubility :
0.00513 mg/ml ; 0.0000214 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.09
Safety of [ 49602-97-3 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 49602-97-3 ]
* 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 [ 49602-97-3 ]
1
[ 31639-14-2 ]
[ 49602-97-3 ]
Yield Reaction Conditions Operation in experiment
61%
With pyridine; hydroxylamine-O-sulfonic acid In methanol; ethanol for 0.5h; Ambient temperature;
2
[ 49602-97-3 ]
[ 95117-70-7 ]
Yield Reaction Conditions Operation in experiment
70%
With dihydrogen peroxide In acetic acid for 0.333333h; Heating;
65%
With dihydrogen peroxide In acetic acid for 0.333333h; Heating;
Reference:
[1]Schulze, Baerbel; Kirsten, Gisela; Kirrbach, Sabine; Rahm, Anette; Heimgartner, Heinz
[Helvetica Chimica Acta, 1991, vol. 74, # 5, p. 1059 - 1070]
[2]Schulze, Baerbel; Muehlstaedt, Manfred
[Zeitschrift fur Chemie, 1988, vol. 28, # 10, p. 362]
3
[ 99-90-1 ]
[ 49602-97-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 89 percent / 20 h / Heating
2: 1.) Phosphorus oxychloride, 2.) Sodium perchlorate monohydrate / 1.) anhydr. Dichloromethane, room temp., 20 min; 0 deg C, 10 min, 2.) Dichloromethane/water, 0 deg C, 20 min
3: 73 percent / Sodium sulfide nonahydrate / dimethylformamide; H2 O / 2 h / Ambient temperature
4: 61 percent / Pyridine, Hydroxylamine-O-sulfonic acid / ethanol; methanol / 0.5 h / Ambient temperature
4
[ 52117-14-3 ]
[ 49602-97-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 73 percent / Sodium sulfide nonahydrate / dimethylformamide; H2 O / 2 h / Ambient temperature
2: 61 percent / Pyridine, Hydroxylamine-O-sulfonic acid / ethanol; methanol / 0.5 h / Ambient temperature
5
[ 73387-60-7 ]
[ 49602-97-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 1.) Phosphorus oxychloride, 2.) Sodium perchlorate monohydrate / 1.) anhydr. Dichloromethane, room temp., 20 min; 0 deg C, 10 min, 2.) Dichloromethane/water, 0 deg C, 20 min
2: 73 percent / Sodium sulfide nonahydrate / dimethylformamide; H2 O / 2 h / Ambient temperature
3: 61 percent / Pyridine, Hydroxylamine-O-sulfonic acid / ethanol; methanol / 0.5 h / Ambient temperature