Home Cart 0 Sign in  
X

[ CAS No. 304-88-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 304-88-1
Chemical Structure| 304-88-1
Chemical Structure| 304-88-1
Structure of 304-88-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 304-88-1 ]

Related Doc. of [ 304-88-1 ]

Alternatived Products of [ 304-88-1 ]

Product Details of [ 304-88-1 ]

CAS No. :304-88-1 MDL No. :MFCD00002111
Formula : C13H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YLYIXDZITBMCIW-UHFFFAOYSA-N
M.W : 213.23 Pubchem ID :67536
Synonyms :

Calculated chemistry of [ 304-88-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.48
TPSA : 40.54 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.428 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.968 mg/ml ; 0.00454 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0499 mg/ml ; 0.000234 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 304-88-1 ]

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 [ 304-88-1 ]

* 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 [ 304-88-1 ]
  • Downstream synthetic route of [ 304-88-1 ]

[ 304-88-1 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 98-88-4 ]
  • [ 100-65-2 ]
  • [ 304-88-1 ]
Reference: [1] Polish Journal of Chemistry, 1990, vol. 64, # 7, p. 731 - 735
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 9, p. 872 - 877
[3] Russian Journal of Inorganic Chemistry, 2011, vol. 56, # 11, p. 1839 - 1846
[4] Organic Letters, 2017, vol. 19, # 8, p. 2194 - 2196
[5] Canadian Journal of Chemistry, 1954, vol. 32, p. 949,951
[6] Canadian Journal of Chemistry, 1957, vol. 35, p. 1454,1458, 1459
[7] Chemische Berichte, 1919, vol. 52, p. 1121
[8] Chemische Berichte, 1919, vol. 52, p. 1121
[9] Angewandte Chemie, 1933, vol. 46, p. 681,684
[10] Synthesis, 1984, # 10, p. 829 - 831
[11] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1997, vol. 36, # 4, p. 324 - 328
[12] Tetrahedron Asymmetry, 2002, vol. 12, # 24, p. 3349 - 3365
[13] Tetrahedron, 2011, vol. 67, # 20, p. 3733 - 3742
[14] Chemistry - A European Journal, 2015, vol. 21, # 51, p. 18580 - 18583
  • 2
  • [ 100-52-7 ]
  • [ 586-96-9 ]
  • [ 304-88-1 ]
YieldReaction ConditionsOperation in experiment
50 %Chromat. With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 0.166667 h; In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of
95 %Chromat. With potassium <i>tert</i>-butylate In dichloromethane at 20℃; for 0.166667 h; In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of
85 %Chromat. With potassium <i>tert</i>-butylate In tetrahydrofuran at 20℃; for 0.166667 h; In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of
96 - 99 %Chromat. With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at 20℃; for 0.166667 h; In studies using different imidazolium and triazolium salts, it was observed that sterically less hindered triazolium salts provided higher yields of the product (Table 1) .Reaction with catalyst concentrations as low as 0.125 mol percent was observed.Table 1. Reaction Conditions for the Preparation of

Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 4, p. 624 - 629
[2] Patent: WO2008/115153, 2008, A1, . Location in patent: Page/Page column 27-28
[3] Patent: WO2008/115153, 2008, A1, . Location in patent: Page/Page column 41-42
[4] Patent: WO2008/115153, 2008, A1, . Location in patent: Page/Page column 41-42
[5] Patent: WO2008/115153, 2008, A1, . Location in patent: Page/Page column 41-42
[6] Patent: WO2008/115153, 2008, A1, . Location in patent: Page/Page column 41-42
[7] Patent: WO2008/115153, 2008, A1, . Location in patent: Page/Page column 41-42
[8] Patent: WO2008/115153, 2008, A1, . Location in patent: Page/Page column 41-42; 43
[9] Chemistry - An Asian Journal, 2013, vol. 8, # 12, p. 2965 - 2969
  • 3
  • [ 98-95-3 ]
  • [ 304-88-1 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 22, p. 3833 - 3842
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 9, p. 872 - 877
[3] Synthesis, 1984, # 11, p. 938 - 941
[4] Justus Liebigs Annalen der Chemie, 1936, vol. 521, p. 198,205, 207[5] Zhurnal Obshchei Khimii, 1941, vol. 11, p. 1007,1012[6] Chem.Abstr., 1946, p. 1150
[7] Chemistry - A European Journal, 2015, vol. 21, # 51, p. 18580 - 18583
[8] Organic Letters, 2017, vol. 19, # 8, p. 2194 - 2196
  • 4
  • [ 100-52-7 ]
  • [ 98-95-3 ]
  • [ 93-58-3 ]
  • [ 304-88-1 ]
  • [ 119-53-9 ]
  • [ 62-53-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1985, # 3, p. 141 - 142
  • 5
  • [ 98-88-4 ]
  • [ 84447-15-4 ]
  • [ 304-88-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 9, p. 3097 - 3105
  • 6
  • [ 201024-81-9 ]
  • [ 304-88-1 ]
  • [ 100-52-7 ]
  • [ 586-96-9 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 22, p. 3833 - 3842
  • 7
  • [ 100-52-7 ]
  • [ 98-95-3 ]
  • [ 93-58-3 ]
  • [ 304-88-1 ]
  • [ 62-53-3 ]
  • [ 201024-81-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1985, # 3, p. 141 - 142
  • 8
  • [ 98-88-4 ]
  • [ 100-65-2 ]
  • [ 16817-95-1 ]
  • [ 304-88-1 ]
Reference: [1] Synthesis, 1984, # 11, p. 938 - 941
  • 9
  • [ 54245-99-7 ]
  • [ 304-88-1 ]
Reference: [1] Synthetic Communications, 1990, vol. 20, # 6, p. 887 - 892
  • 10
  • [ 100-52-7 ]
  • [ 304-88-1 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 22, p. 3833 - 3842
  • 11
  • [ 586-96-9 ]
  • [ 611-73-4 ]
  • [ 304-88-1 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 18, p. 4449 - 4453
  • 12
  • [ 128-08-5 ]
  • [ 201024-81-9 ]
  • [ 304-88-1 ]
  • [ 89539-42-4 ]
  • [ 89539-42-4 ]
Reference: [1] Tetrahedron, 1983, vol. 39, # 22, p. 3833 - 3842
  • 13
  • [ 16817-95-1 ]
  • [ 304-88-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1936, vol. 521, p. 198,205, 207[2] Zhurnal Obshchei Khimii, 1941, vol. 11, p. 1007,1012[3] Chem.Abstr., 1946, p. 1150
  • 14
  • [ 100-52-7 ]
  • [ 98-95-3 ]
  • [ 93-58-3 ]
  • [ 304-88-1 ]
  • [ 119-53-9 ]
  • [ 62-53-3 ]
  • [ 201024-81-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1985, # 3, p. 141 - 142
  • 15
  • [ 100-65-2 ]
  • [ 304-88-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1936, vol. 521, p. 198,205, 207[2] Zhurnal Obshchei Khimii, 1941, vol. 11, p. 1007,1012[3] Chem.Abstr., 1946, p. 1150
  • 16
  • [ 98-95-3 ]
  • [ 304-88-1 ]
  • [ 62-53-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1980, # 12, p. 549 - 550
  • 17
  • [ 100-65-2 ]
  • [ 93-97-0 ]
  • [ 16817-95-1 ]
  • [ 304-88-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1897, vol. &lt;2&gt; 56, p. 87
  • 18
  • [ 100-52-7 ]
  • [ 98-95-3 ]
  • [ 304-88-1 ]
  • [ 62-53-3 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1980, # 12, p. 549 - 550
  • 19
  • [ 119-53-9 ]
  • [ 586-96-9 ]
  • [ 5928-67-6 ]
  • [ 304-88-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2011, vol. 353, # 4, p. 624 - 629
  • 20
  • [ 100-52-7 ]
  • [ 98-95-3 ]
  • [ 304-88-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1906, vol. 36 II, p. 190,195[2] Chemische Berichte, 1905, vol. 38, p. 1183
  • 21
  • [ 60-29-7 ]
  • [ 100-65-2 ]
  • [ 93-97-0 ]
  • [ 16817-95-1 ]
  • [ 304-88-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1897, vol. &lt;2&gt; 56, p. 87
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 304-88-1 ]

Aryls

Chemical Structure| 74441-06-8

[ 74441-06-8 ]

4-Amino-N-(4-carbamoylphenyl)benzamide

Similarity: 0.82

Chemical Structure| 5388-42-1

[ 5388-42-1 ]

2-Phenylisoindolin-1-one

Similarity: 0.79

Chemical Structure| 4943-85-5

[ 4943-85-5 ]

2-Amino-N-(o-tolyl)benzamide

Similarity: 0.77

Chemical Structure| 22978-49-0

[ 22978-49-0 ]

2-Methyl-N-(o-tolyl)benzamide

Similarity: 0.77

Chemical Structure| 582-80-9

[ 582-80-9 ]

4-Benzamidobenzoic acid

Similarity: 0.75

Amides

Chemical Structure| 74441-06-8

[ 74441-06-8 ]

4-Amino-N-(4-carbamoylphenyl)benzamide

Similarity: 0.82

Chemical Structure| 5388-42-1

[ 5388-42-1 ]

2-Phenylisoindolin-1-one

Similarity: 0.79

Chemical Structure| 15351-42-5

[ 15351-42-5 ]

Dibenzo[b,f][1,5]diazocine-6,12(5H,11H)-dione

Similarity: 0.78

Chemical Structure| 4943-85-5

[ 4943-85-5 ]

2-Amino-N-(o-tolyl)benzamide

Similarity: 0.77

Chemical Structure| 22978-49-0

[ 22978-49-0 ]

2-Methyl-N-(o-tolyl)benzamide

Similarity: 0.77

Amines

Chemical Structure| 74441-06-8

[ 74441-06-8 ]

4-Amino-N-(4-carbamoylphenyl)benzamide

Similarity: 0.82

Chemical Structure| 4943-85-5

[ 4943-85-5 ]

2-Amino-N-(o-tolyl)benzamide

Similarity: 0.77

Chemical Structure| 22978-49-0

[ 22978-49-0 ]

2-Methyl-N-(o-tolyl)benzamide

Similarity: 0.77

Chemical Structure| 582-80-9

[ 582-80-9 ]

4-Benzamidobenzoic acid

Similarity: 0.75

Chemical Structure| 774-67-4

[ 774-67-4 ]

4-Amino-N-isopropylbenzamide

Similarity: 0.74

Hydroxylamines

Chemical Structure| 732302-99-7

[ 732302-99-7 ]

(6-((Diethylamino)methyl)naphthalen-2-yl)methyl (4-(hydroxycarbamoyl)phenyl)carbamate hydrochloride hydrate

Similarity: 0.64

Chemical Structure| 94781-89-2

[ 94781-89-2 ]

1-Hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid

Similarity: 0.62

Chemical Structure| 85342-65-0

[ 85342-65-0 ]

4,5,6,7-Tetrachloro-2-hydroxyisoindoline-1,3-dione

Similarity: 0.61

Chemical Structure| 89-73-6

[ 89-73-6 ]

N,2-Dihydroxybenzamide

Similarity: 0.59

Chemical Structure| 61494-42-6

[ 61494-42-6 ]

N,2-Dihydroxy-5-nitrobenzamide

Similarity: 0.58