CAS RN: 1186603-47-3
5-chloro-2-(phenylethynyl)benzaldehyde
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260312 | 100g | Out of stock | Inquiry | |
| Batchno.20251120 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20250725 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20251211 | 250mg | Out of stock | Inquiry | |
| Batchno.20250708 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20260306 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1186603-47-3
- Purity/Analytical Methods: >99.0%
1186603-47-3 / 5-chloro-2-(2-phenylethynyl)benzaldehyde
5-Chloro-2-(phenylethynyl)benzaldehyde | 5-chloro-2-(2-phenylethynyl)benzaldehyde | MFCD28359712
Basic Information
CAS
1186603-47-3
Multi CAS
No
Molecular Formula
C15H9ClO
Molecular Weight
240.680000
Exact Mass
240.034193
SMILES
C1=CC=C(C=C1)C#CC2=C(C=C(C=C2)Cl)C=O
InChI
InChI=1S/C15H9ClO/c16-15-9-8-13(14(10-15)11-17)7-6-12-4-2-1-3-5-12/h1-5,8-11H
InChIKey
HXSGNDDPFCKTOS-UHFFFAOYSA-N
Synonyms
5-Chloro-2-(phenylethynyl)benzaldehyde
5-chloro-2-(2-phenylethynyl)benzaldehyde
MFCD28359712
orb3022918
SCHEMBL28537631
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
69.26
TPSA
17.07
LogP / Solubility
WLOGP
3.55
MLOGP
3.13
XLogP3
4
Consensus LogP
3.56
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
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)
-1.67
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
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