CAS RN: 400745-60-0
3′-CHLOROBIPHENYL-3-CARBALDEHYDE
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.20250825 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS400745-60-0
- Purity/Analytical Methods: >99.0%
400745-60-0 / 3-(3-chlorophenyl)benzaldehyde
Basic Information
CAS
400745-60-0
Multi CAS
No
Molecular Formula
C13H9CLO
Molecular Weight
216.660000
Exact Mass
216.034193
InChI
InChI=1S/C13H9ClO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H
InChIKey
XAQURWBRLRLXGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
62.28
TPSA
17.07
LogP / Solubility
WLOGP
3.82
MLOGP
3.36
XLogP3
4
Consensus LogP
3.73
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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)
-1.33
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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