CAS RN: 105279-16-1
Azelastine EP Impurity E
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250718 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS105279-16-1
- Purity/Analytical Methods: >99.0%
105279-16-1 / (3Z)-3-[(4-chlorophenyl)methylidene]-2-benzofuran-1-one
3-(4-chlorobenzylidene)isobenzofuran-1(3H)-one | 3-(4-Chlorobenzal)phthalide | 4-CHLOROBENZYLIDENE PHTHALIDE
Basic Information
CAS
105279-16-1
Multi CAS
Yes
Molecular Formula
C15H9ClO2
Molecular Weight
256.680000
Exact Mass
256.029107
SMILES
C1=CC=C2C(=C1)/C(=C/C3=CC=C(C=C3)Cl)/OC2=O
InChI
InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15(17)18-14/h1-9H/b14-9-
InChIKey
OHRFHJYUEWVXBD-ZROIWOOFSA-N
Synonyms
3-(4-chlorobenzylidene)isobenzofuran-1(3H)-one
3-(4-Chlorobenzal)phthalide
4-CHLOROBENZYLIDENE PHTHALIDE
3-((4-Chlorophenyl)methylene)phthalide
3-[(4-chlorophenyl)methylidene]-2-benzofuran-1-one
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
71.18
TPSA
26.3
LogP / Solubility
WLOGP
4.01
MLOGP
3.53
XLogP3
4.1
Consensus LogP
3.88
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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