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 | Shenzhen | Inquiry |
777-66-2 / 2-(3-bromo-4-ethoxyphenyl)acetic acid
Basic Information
CAS
777-66-2
Multi CAS
No
Molecular Formula
C10H11BRO3
Molecular Weight
259.100000
Exact Mass
257.989160
InChI
InChI=1S/C10H11BrO3/c1-2-14-9-4-3-7(5-8(9)11)6-10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKey
JTAXFPLSLBPYOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.65
TPSA
46.53
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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ADAMANTAN-1-YLMETHYL ACETATE
- CAS RN: 778-11-0
- Product Code: starshine_CAS778-11-0
- Purity/Analytical method: >99.0%
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