![CAS 227105-11-5 3-[4-(PhenylMethoxy)phenyl]-2-Propenoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/227105-11-5.gif)
CAS RN: 227105-11-5
3-[4-(PhenylMethoxy)phenyl]-2-Propenoic acid
- Product code: SSC-110752
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
227105-11-5 / 3-(4-phenylmethoxyphenyl)prop-2-enoic acid
Basic Information
CAS
227105-11-5
Multi CAS
No
Molecular Formula
C16H14O3
Molecular Weight
254.280000
Exact Mass
254.094294
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C=CC(=O)O
InChI
InChI=1S/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/b11-8+
InChIKey
HCMSDYVKYZIYGA-DHZHZOJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.89
TPSA
46.53
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.18
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
