CAS RN: 150356-53-9
BETA-OXO-3-(PHENYLMETHOXY)-BENZENEPROPANOIC ACID METHYL ESTER
- Product code: SSC-060310
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 | Hong Kong | Inquiry |
150356-53-9 / methyl 3-oxo-3-(3-phenylmethoxyphenyl)propanoate
Basic Information
CAS
150356-53-9
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
COC(=O)CC(=O)C1=CC(=CC=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C17H16O4/c1-20-17(19)11-16(18)14-8-5-9-15(10-14)21-12-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3
InChIKey
CJNSVCPVXPHFTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
78.18
TPSA
52.6
LogP / Solubility
WLOGP
3.01
MLOGP
2.66
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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