![CAS 55453-87-7 6,11-Dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4242-jpgcontextbwfzdgvyfhjvb3r8mzezmjv8aw1hz2uvanblz3xoyzivadkylzg5mzayodawnzkzotavrdqyndiuanbnfdqxowrinjnjotm5zjfingi1ogzhmtdjzjcwnwnlyzy5nzy4mdezndnlnwq5zmezmzzmywu5mmu4odgwodzlzjy.jpeg)
CAS RN: 55453-87-7
6,11-Dihydro-11-oxodibenzo[b,e]oxepin-2-acetic Acid
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock1 grade group
- Product code: SSC-163377
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
55453-87-7 / 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
Basic Information
CAS
55453-87-7
Multi CAS
Yes
Molecular Formula
C16H12O4
Molecular Weight
268.260000
Exact Mass
268.073559
InChI
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
InChIKey
QFGMXJOBTNZHEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.99
TPSA
63.6
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.4
Consensus LogP
2.33
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
