Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
2403-61-4 / 1-chloro-4-(diethoxymethyl)benzene
Basic Information
CAS
2403-61-4
Multi CAS
No
Molecular Formula
C11H15ClO2
Molecular Weight
214.690000
Exact Mass
214.076057
SMILES
CCOC(C1=CC=C(C=C1)Cl)OCC
InChI
InChI=1S/C11H15ClO2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKey
GPLBEXMSGZWIPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
57.45
TPSA
18.46
LogP / Solubility
WLOGP
3.41
MLOGP
3
XLogP3
2.9
Consensus LogP
3.1
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
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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- CAS RN: 2568-25-4
- Product Code: SSC-122037
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