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Chemistry
Heterocyclic Building Blocks
Imidazoles
1-Phenylimidazole
Chemistry
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[ CAS No. 7164-98-9 ] 1-Phenylimidazole

Cat. No.: A469615
Chemical Structure| 7164-98-9
Chemical Structure| 7164-98-9
 Structure of 7164-98-9 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 1g $14.00 Inquiry Inquiry
98% 5g $17.00 Inquiry Inquiry
98% 10g $25.00 Inquiry Inquiry
98% 25g $52.00 Inquiry Inquiry
98% 100g $206.00 Inquiry Inquiry
98% 500g $1027.00 Inquiry Inquiry

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* Storage: Sealed in dry,Room Temperature

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 7164-98-9 ]

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Specification
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Product Details of [ 7164-98-9 ]

CAS No. :7164-98-9 MDL No. :MFCD00041204
Formula : C9H8N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SEULWJSKCVACTH-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :81595
Synonyms :
Chemical Name :1-Phenyl-1H-imidazole

Calculated chemistry of [ 7164-98-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
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 : 43.56
TPSA : 17.82 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.5 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (Ali) : -1.66
Solubility : 3.17 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.18 mg/ml ; 0.00125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 7164-98-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7164-98-9 ]

* 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 [ 7164-98-9 ]

[ 7164-98-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 7164-98-9 ]
  • [ 1194-21-4 ]
  • 3-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-1-phenyl-1H-imidazolium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% In 1,2-dichloro-benzene; for 1.5h;Reflux; 4.4 3-(2-Amino-6-oxo-1,6-dihydropyrimidin-4-yl)-1-phenyl-1H-imidazolium chloride (10c) A solution of 262 mg (1.81 mmol) of <strong>[1194-21-4]2-amino-6-chloropyrimidin-4(3H)-one</strong> and 523 mg (3.63 mmol) of 1-phenyl-1H-imidazole in 15 mL of 1,2-dichlorobenzene was heated under reflux for 1.5 h. After cooling, a colorless precipitate was formed which was filtered off and thoroughly washed with ethyl acetate. Yield: 157 mg (30percent). dec>241 °C. 1H NMR (400 MHz, DMSO-d6): delta=6.35 (s, 1H, 5-H), 7.57 (s, 2H, NH2), 7.60-7.64 (m, 1H, Ar-H), 7.66-7.71 (m, 2H, Ar-H), 7.90-7.92 (m, 2H, Ar-H), 8.43 (m, 1H, 5'-H), 8.50 (m, 1H, 4'-H), 10.31 (m, 1H, 2'-H), 11.81 (s, 1H, NH) ppm 13C NMR (100 MHz, DMSO-d6): delta=89.9, 119.5, 122.2, 122.3, 127.3, 130.1, 130.2, 134.6, 152.9, 156.6, 163.1 ppm. IR (ATR) 3462, 3091, 2684, 1634, 1559, 1164, 979, 587 cm-1. MS (ESI-MS): m/z=254.1. HR-ESI-MS [C13H12N5O]: 254.1037, calcd 254.1042.
Reference： [1]Tetrahedron,2016,vol. 72,p. 525 - 531

Tags: 7164-98-9 synthesis path| 7164-98-9 SDS| 7164-98-9 COA| 7164-98-9 purity| 7164-98-9 application| 7164-98-9 NMR| 7164-98-9 COA| 7164-98-9 structure

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Technical Information

• Reactions of Benzene and Substituted Benzenes
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