![CAS 113561-60-7 4-(5-chloro-1H-benzo[d]imidazol-2-yl)phenol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113561-60-7.gif)
CAS RN: 113561-60-7
4-(5-chloro-1H-benzo[d]imidazol-2-yl)phenol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260120 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS113561-60-7
- Purity/Analytical Methods: >99.0%
113561-60-7 / 4-(6-chloro-1H-benzimidazol-2-yl)phenol
4-(6-Chloro-1H-benzo[d]imidazol-2-yl)phenol | 2-(4-hydroxyphenyl)-5-chlorobenzimidazole | Phenol, 4-(5-chloro-1H-benzimidazol-2-yl)-
Basic Information
CAS
113561-60-7
Multi CAS
No
Molecular Formula
C13H9ClN2O
Molecular Weight
244.670000
Exact Mass
244.040341
SMILES
C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)Cl)O
InChI
InChI=1S/C13H9ClN2O/c14-9-3-6-11-12(7-9)16-13(15-11)8-1-4-10(17)5-2-8/h1-7,17H,(H,15,16)
InChIKey
GGUHTGJGVJGBEI-UHFFFAOYSA-N
Synonyms
4-(6-Chloro-1H-benzo[d]imidazol-2-yl)phenol
2-(4-hydroxyphenyl)-5-chlorobenzimidazole
Phenol, 4-(5-chloro-1H-benzimidazol-2-yl)-
MFCD00220106
4-(5-CHLORO-1H-1,3-BENZODIAZOL-2-YL)PHENOL
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.2
TPSA
48.91
LogP / Solubility
WLOGP
3.59
MLOGP
3.16
XLogP3
3.5
Consensus LogP
3.42
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
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)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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