Alternatived Products of [ 2199-45-3 ]
Product Details of [ 2199-45-3 ]
CAS No. : 2199-45-3
MDL No. : MFCD04112537
Formula :
C9 H13 NO2
Boiling Point : 289.7°C at 760 mmHg
Linear Structure Formula : -
InChI Key : N/A
M.W : 167.21 g/molPubchem ID : -
Synonyms :
Calculated chemistry of of [ 2199-45-3 ]
Physicochemical Properties
Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.44
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.81
TPSA : 42.09 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) : -5.88 cm/s
Lipophilicity
Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 1.92
Druglikeness
Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55
Water Solubility
Log S (ESOL) : -2.27
Solubility : 0.906 mg/ml ; 0.00542 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.48 mg/ml ; 0.00287 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.233 mg/ml ; 0.00139 mol/l
Class : Soluble
Medicinal Chemistry
PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13
Safety of [ 2199-45-3 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280 UN#: N/A
Hazard Statements: H302-H317 Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 2199-45-3 ]
* 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 [ 2199-45-3 ]
1
[ 110-91-8 ]
[ 2199-45-3 ]
[ 50-00-0 ]
4,5-dimethyl-3-morpholinomethyl-pyrrole-2-carboxylic acid ethyl ester
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride
2
[ 600-28-2 ]
[ 75-16-1 ]
[ 2199-45-3 ]
Yield Reaction Conditions Operation in experiment
With diethyl ether Behandeln der Reaktions-Loesung mit Chlorameisensaeure-aethylester;
3
[ 2199-45-3 ]
[ 108-24-7 ]
[ 2386-32-5 ]
Reference：
[1]Journal of Organic Chemistry USSR (English Translation),1980,vol. 16,p. 745 - 750
Zhurnal Organicheskoi Khimii,1980,vol. 16,p. 849 - 855
[2]Hoppe-Seyler's Zeitschrift fur Physiologische Chemie,1948,vol. 283,p. 152,160
4
[ 2199-45-3 ]
[ 75-36-5 ]
[ 2386-32-5 ]
5
[ 2199-45-3 ]
[ 600-28-2 ]
Yield Reaction Conditions Operation in experiment
With sulfuric acid
6
[ 2199-45-3 ]
[ 102236-53-3 ]
Yield Reaction Conditions Operation in experiment
87%
With bromine In tetrachloromethane at 20℃; Reflux;
83%
With bromine In tetrachloromethane
With bromine; acetic acid
Reference：
[1]Location in patent: experimental part
Hu, Bing C.; Zhou, Wei Y.; Liu, Zu L.; Cai, Chao J.; Xu, Shi C.
[Journal of Porphyrins and Phthalocyanines, 2010, vol. 14, # 1, p. 89 - 100]
[2]Giuliano, Francesco; Penna, Marina; Sleiter, Giancarlo
[Gazzetta Chimica Italiana, 1986, vol. 116, # 10, p. 589 - 594]
[3]Fischer; Loewe
[Justus Liebigs Annalen der Chemie, 1958, vol. 615, p. 124,128]
7
[ 2199-45-3 ]
[ 4635-59-0 ]
[ 94478-17-8 ]
Yield Reaction Conditions Operation in experiment
55%
With aluminium trichloride In nitromethane at 20℃; for 24h;
Reference：
[1]Nizhnik, A. N.; Mironov, A. F.
[Journal of general chemistry of the USSR, 1984, vol. 54, # 10, p. 2072 - 2080][Zhurnal Obshchei Khimii, 1984, vol. 54, # 10, p. 2316 - 2326]
8
[ 2199-45-3 ]
ethyl 3-chloro-4,5-dimethylpyrrole-2-carboxylate
[ No CAS ]
Yield Reaction Conditions Operation in experiment
90%
With chlorine In chloroform
9
[ 100445-43-0 ]
[ 2199-45-3 ]
Yield Reaction Conditions Operation in experiment
92%
at 200℃; for 1h;
10
[ 2199-45-3 ]
[ 112-16-3 ]
[ 192182-57-3 ]
Yield Reaction Conditions Operation in experiment
31%
With aluminium trichloride In nitrobenzene for 72h;
Yield Reaction Conditions Operation in experiment
With acetic acid; zinc
12
[ 5408-04-8 ]
[ 2199-45-3 ]
[ 2199-46-4 ]
Yield Reaction Conditions Operation in experiment
With water; zinc
With acetic acid; zinc
13
[ 2199-45-3 ]
[ 26018-26-8 ]
Yield Reaction Conditions Operation in experiment
81%
With ammonium cerium (IV) nitrate In tetrachloromethane; water; acetic acid at 0℃; for 1h;
55%
With ammonium cerium(IV) nitrate In methanol; water at 20℃; for 3h;
Reference：
[1]Location in patent: experimental part
Hu, Bing C.; Zhou, Wei Y.; Liu, Zu L.; Cai, Chao J.; Xu, Shi C.
[Journal of Porphyrins and Phthalocyanines, 2010, vol. 14, # 1, p. 89 - 100]
[2]Huggins; Lightner
[Monatshefte fur Chemie, 2001, vol. 132, # 2, p. 203 - 221]
14
[ 50708-35-5 ]
[ 500801-00-3 ]
[ 2199-45-3 ]
Yield Reaction Conditions Operation in experiment
67%
With 2,2'-azobis(isobutyronitrile) In n-heptane; chlorobenzene Heating;
15
[ 2199-45-3 ]
[ 71703-41-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 90 percent / SnCl4 / 0.75 h / 0 - 5 °C
2: 72 percent / POCl3 , N,N-dimethylformamide / 40 h / 40 °C
3: 83 percent / aq. KOH, N,N-dimethylformamide / 0.2 h / 20 °C
Reference：
[1]Kozhich, D. T.; Vasilevskii, V. I.; Mironov, A. F.; Evstigneeva, R. P.
[Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 745 - 750][Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 4, p. 849 - 855]
16
[ 2199-45-3 ]
[ 74306-53-9 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 90 percent / SnCl4 / 0.75 h / 0 - 5 °C
2: POCl3 , N,N-dimethylformamide / 6 h / 60 °C
Reference：
[1]Kozhich, D. T.; Vasilevskii, V. I.; Mironov, A. F.; Evstigneeva, R. P.
[Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 745 - 750][Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 4, p. 849 - 855]
17
[ 2199-45-3 ]
[ 74306-53-9 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 90 percent / SnCl4 / 0.75 h / 0 - 5 °C
2: POCl3 , N,N-dimethylformamide / 6 h / 60 °C
Reference：
[1]Kozhich, D. T.; Vasilevskii, V. I.; Mironov, A. F.; Evstigneeva, R. P.
[Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 745 - 750][Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 4, p. 849 - 855]
18
[ 2199-45-3 ]
[ 71703-38-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 90 percent / SnCl4 / 0.75 h / 0 - 5 °C
2: 72 percent / POCl3 , N,N-dimethylformamide / 40 h / 40 °C
Reference：
[1]Kozhich, D. T.; Vasilevskii, V. I.; Mironov, A. F.; Evstigneeva, R. P.
[Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 745 - 750][Zhurnal Organicheskoi Khimii, 1980, vol. 16, # 4, p. 849 - 855]
19
[ 2199-45-3 ]
[ 350252-63-0 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 55 percent / Ce(NH4 )2(NO3 )6 / methanol; H2 O / 3 h / 20 °C
2: aq. KOH / methanol / Heating
3: 0.58 g / KOAc; NaOAc*3H2 O / 160 °C
20
[ 2199-45-3 ]
[ 350252-61-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 55 percent / Ce(NH4 )2(NO3 )6 / methanol; H2 O / 3 h / 20 °C
2: aq. KOH / methanol / 6 h / Heating
3: 1.75 g / KOAc; NaOAc*3H2 O / 0.17 h / 160 °C
21
[ 2199-45-3 ]
5-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-pyrrol-2-ylidenemethyl)-4-methyl-1<i>H</i>-pyrrole-2-carboxylic acid
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 55 percent / Ce(NH4 )2(NO3 )6 / methanol; H2 O / 3 h / 20 °C
2: aq. KOH / methanol / Heating
22
[ 2199-45-3 ]
[ 350252-66-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 55 percent / Ce(NH4 )2(NO3 )6 / methanol; H2 O / 3 h / 20 °C
2: aq. KOH / methanol / 6 h / Heating
23
[ 2199-45-3 ]
9-butanoyl-2,7-dimethyl-3-ethyl-10H-dipyrrin-1-one
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 55 percent / Ce(NH4 )2(NO3 )6 / methanol; H2 O / 3 h / 20 °C
2: aq. KOH / methanol / Heating
3: 0.58 g / KOAc; NaOAc*3H2 O / 160 °C
4: 53 percent / AlCl3 / CH2 Cl2 / 20 °C
24
[ 2199-45-3 ]
9-butanoyl-2,3-diethyl-7-methyl-10H-dipyrrin-1-one
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 55 percent / Ce(NH4 )2(NO3 )6 / methanol; H2 O / 3 h / 20 °C
2: aq. KOH / methanol / 6 h / Heating
3: 1.75 g / KOAc; NaOAc*3H2 O / 0.17 h / 160 °C
4: 50 percent / AlCl3 / CH2 Cl2 / 20 °C
25
[ 2199-45-3 ]
3-dodecanoyl-1,4,5-trimethylpyrrole-2-carboxylic acid
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 31 percent / AlCl3 / nitrobenzene / 72 h
2: (C4 H9 )4NBr, NaOH / diethyl ether; CH2 Cl2 / 8 h / Ambient temperature
3: aq. KOH / ethanol / 1 h / Heating
26
[ 2199-45-3 ]
[ 1027254-30-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 31 percent / AlCl3 / nitrobenzene / 72 h
2: (C4 H9 )4NBr, NaOH / diethyl ether; CH2 Cl2 / 8 h / Ambient temperature
27
[ 1679-40-9 ]
[ 2199-45-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 55 percent / EtONa / ethanol / 4 h / -10 °C
2: 3 percent / various solvent(s) / Heating; further solvents
28
ethyl 2-azido-5-methylhexa-2,4-dienoate
[ No CAS ]
[ 2199-45-3 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 43 percent / toluene / 2 h / Heating
2: 92 percent / 1 h / 200 °C
29
[ 2199-45-3 ]
[ 94922-64-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: 55 percent / AlCl3 / nitromethane / 24 h / 20 °C
2: 92 percent / silver nitrate / dimethylformamide; H2 O / 2 h / 60 °C
3: 79 percent / KOH / H2 O; ethanol / 1 h / Heating; nitrogen atmosphere
4: 92 percent / sodium acetate, potassium acetate / 180 - 200 °C / nitrogen atmosphere
Reference：
[1]Nizhnik, A. N.; Mironov, A. F.
[Journal of general chemistry of the USSR, 1984, vol. 54, # 10, p. 2072 - 2080][Zhurnal Obshchei Khimii, 1984, vol. 54, # 10, p. 2316 - 2326]
30
[ 2199-45-3 ]
cyclopropyl 2,3-dimethyl-5-carboxypyrrol-4-yl ketone
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: 55 percent / AlCl3 / nitromethane / 24 h / 20 °C
2: 3percent NaOH / methanol / 5 h / Heating
Reference：
[1]Nizhnik, A. N.; Mironov, A. F.
[Journal of general chemistry of the USSR, 1984, vol. 54, # 10, p. 2072 - 2080][Zhurnal Obshchei Khimii, 1984, vol. 54, # 10, p. 2316 - 2326]
31
[ 2199-45-3 ]
[ 94922-63-1 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: 55 percent / AlCl3 / nitromethane / 24 h / 20 °C
2: 92 percent / silver nitrate / dimethylformamide; H2 O / 2 h / 60 °C
3: 79 percent / KOH / H2 O; ethanol / 1 h / Heating; nitrogen atmosphere
Reference：
[1]Nizhnik, A. N.; Mironov, A. F.
[Journal of general chemistry of the USSR, 1984, vol. 54, # 10, p. 2072 - 2080][Zhurnal Obshchei Khimii, 1984, vol. 54, # 10, p. 2316 - 2326]
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