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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
3585-53-3 / 2-(4-phenoxyphenyl)propanoic acid
Basic Information
CAS
3585-53-3
Multi CAS
No
Molecular Formula
C15H14O3
Molecular Weight
242.270000
Exact Mass
242.094294
InChI
InChI=1S/C15H14O3/c1-11(15(16)17)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
InChIKey
CQWOKJLMSWMOCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.01
TPSA
46.53
LogP / Solubility
WLOGP
3.67
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.47
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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3-Pentanol, 3-(methoxymethyl)-
- CAS RN: 3587-67-5
- Product Code: starshine_CAS3587-67-5
- Purity/Analytical method: >99.0%
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