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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
15393-58-5 / ethyl 4-chloro-2-methylbenzoate
Basic Information
CAS
15393-58-5
Multi CAS
No
Molecular Formula
C10H11ClO2
Molecular Weight
198.640000
Exact Mass
198.044757
SMILES
CCOC(=O)C1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C10H11ClO2/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3
InChIKey
NLTONRXIPNPAGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.15
TPSA
26.3
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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