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 |
61948-83-2 / 5-ethoxy-4-methoxy-2-nitrobenzoic acid
Basic Information
CAS
61948-83-2
Multi CAS
Yes
Molecular Formula
C10H11NO6
Molecular Weight
241.200000
Exact Mass
241.058637
InChI
InChI=1S/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKey
HVTHICJFQQKQDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
57.78
TPSA
98.9
LogP / Solubility
WLOGP
1.7
MLOGP
1.5
XLogP3
1.6
Consensus LogP
1.6
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
-
9-Hydroxythymol
- CAS RN: 61955-76-8
- Product Code: starshine_CAS61955-76-8
- Purity/Analytical method: >99.0%
