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 |
2095393-16-9 / methyl 2-chloro-4-phenoxybenzoate
Basic Information
CAS
2095393-16-9
Multi CAS
No
Molecular Formula
C14H11ClO3
Molecular Weight
262.690000
Exact Mass
262.039672
SMILES
COC(=O)C1=C(C=C(C=C1)OC2=CC=CC=C2)Cl
InChI
InChI=1S/C14H11ClO3/c1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
TWXYQSYVQCCLNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
69.31
TPSA
35.53
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
3.9
Consensus LogP
3.76
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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