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CAS 1752-94-9 4-(4,5-Diphenyl-1H-imidazol-2-yl)phenol [for Biochemical Research] molecular structure lightbox
CAS RN: 1752-94-9

4-(4,5-Diphenyl-1H-imidazol-2-yl)phenol [for Biochemical Research]

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Batchno.20251105 100mg In stock Inquiry
  • Product code: ICTD4178
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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1752-94-9 / 4-(4,5-diphenyl-1H-imidazol-2-yl)phenol

Standard CAS: 1752-94-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1752-94-9
Multi CAS
No
Molecular Formula
C21H16N2O
Molecular Weight
312.400000
Exact Mass
312.126263
SMILES
C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)O)C4=CC=CC=C4
InChI
InChI=1S/C21H16N2O/c24-18-13-11-17(12-14-18)21-22-19(15-7-3-1-4-8-15)20(23-21)16-9-5-2-6-10-16/h1-14,24H,(H,22,23)
InChIKey
JMBUODONIOAHPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
23
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
96.56
TPSA
48.91

LogP / Solubility

WLOGP
5.12
MLOGP
4.52
XLogP3
4.7
Consensus LogP
4.78
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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