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 |
74647-99-7 / methyl 2-(4-phenylphenyl)propanoate
Basic Information
CAS
74647-99-7
Multi CAS
Yes
Molecular Formula
C16H16O2
Molecular Weight
240.300000
Exact Mass
240.115030
InChI
InChI=1S/C16H16O2/c1-12(16(17)18-2)13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKey
SVAIHUDRBSNKFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
72.31
TPSA
26.3
LogP / Solubility
WLOGP
3.63
MLOGP
3.2
XLogP3
3.9
Consensus LogP
3.58
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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)
-1.61
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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Ethyl 4-(4-(4-chlorophenoxy)phenyl)-2,4-dioxobutanoate
- CAS RN: 74649-80-2
- Product Code: starshine_CAS74649-80-2
- Purity/Analytical method: >99.0%
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